3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one

C22H15ClN2O2S — CID 12004221

IUPAC3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
SMILESO=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccc2ncsc2c1
InChIInChI=1S/C22H15ClN2O2S/c23-16-8-5-14(6-9-16)12-25-19-4-2-1-3-17(19)22(27,21(25)26)15-7-10-18-20(11-15)28-13-24-18/h1-11,13,27H,12H2
InChIKeyMWHLHYVISJCGGL-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.73
Rot. Bonds3

About 3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one

3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 12004221) has the molecular formula C22H15ClN2O2S and a molecular weight of 406.89 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
PubChem CID12004221
Molecular FormulaC22H15ClN2O2S
Molecular Weight406.89 g/mol
Exact Mass406.05
IUPAC Name3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
SMILESO=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccc2ncsc2c1
InChIInChI=1S/C22H15ClN2O2S/c23-16-8-5-14(6-9-16)12-25-19-4-2-1-3-17(19)22(27,21(25)26)15-7-10-18-20(11-15)28-13-24-18/h1-11,13,27H,12H2
InChIKeyMWHLHYVISJCGGL-UHFFFAOYSA-N
XLogP4.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one
CID 12004244
N-tert-butyl-4-[1-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide
CID 178047965
(3S)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenylindol-2-one
CID 95095514
3-(1,3-benzodioxol-5-yl)-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 58872481
3-[[(3S)-3-(3-fluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]benzonitrile
CID 95095371
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 2927962
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 2056687
(3R)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)indol-2-one
CID 95095280
(3R)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 41186953
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 5127971
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane
CID 178048108

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one (CID 12004221) is 3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one is O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccc2ncsc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is MWHLHYVISJCGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O2S/c23-16-8-5-14(6-9-16)12-25-19-4-2-1-3-17(19)22(27,21(25)26)15-7-10-18-20(11-15)28-13-24-18/h1-11,13,27H,12H2.
What are the key properties of 3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one?
3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 406.89 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 12004221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).