General Information of the Compound
Compound ID
CP0389807
Compound Name
(5Z)-5-[(2-chloro-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
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Structure
Formula
C17H12ClNO4S
Molecular Weight
361.806
Canonical SMILES
COc1ccc(cc1)N1C(=S)O\C(=C/c2ccc(O)cc2Cl)C1=O
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InChI
InChI=1S/C17H12ClNO4S/c1-22-13-6-3-11(4-7-13)19-16(21)15(23-17(19)24)8-10-2-5-12(20)9-14(10)18/h2-9,20H,1H3/b15-8-
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InChIKey
CZVUBKJGYSQZSU-NVNXTCNLSA-N
Physicochemical Property
logP
3.7434
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 51001928
SID: 117684974
ChEMBL ID
CHEMBL2018251
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03321, 17-beta-hydroxysteroid dehydrogenase type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 5 nM
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