3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide

C20H10ClN3O3S3 — CID 137224540

IUPAC3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C1N=c2ccccc2=C1c1sc(=S)n(NC(=O)c2sc3ccccc3c2Cl)c1O
InChIInChI=1S/C20H10ClN3O3S3/c21-14-10-6-2-4-8-12(10)29-16(14)18(26)23-24-19(27)15(30-20(24)28)13-9-5-1-3-7-11(9)22-17(13)25/h1-8,27H,(H,23,26)
InChIKeyDTAUDRXJVXDZIF-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.60
Rot. Bonds3

About 3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 137224540) has the molecular formula C20H10ClN3O3S3 and a molecular weight of 471.97 g/mol. Its IUPAC name is 3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID137224540
Molecular FormulaC20H10ClN3O3S3
Molecular Weight471.97 g/mol
Exact Mass470.96
IUPAC Name3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C1N=c2ccccc2=C1c1sc(=S)n(NC(=O)c2sc3ccccc3c2Cl)c1O
InChIInChI=1S/C20H10ClN3O3S3/c21-14-10-6-2-4-8-12(10)29-16(14)18(26)23-24-19(27)15(30-20(24)28)13-9-5-1-3-7-11(9)22-17(13)25/h1-8,27H,(H,23,26)
InChIKeyDTAUDRXJVXDZIF-UHFFFAOYSA-N
XLogP3.60
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-(2-methylcyclohexylidene)-1-benzothiophene-2-carbohydrazide
CID 5331386
3-chloro-N'-cyclopentylidene-1-benzothiophene-2-carbohydrazide
CID 819268
3-Chloro-N-(4-oxo-2-thioxothiazolidin-3-yl)benzo[b]thiophene-2-carboxamide (4)
CID 126842913
N-(5-Benzylidene-4-oxo-2-thioxothiazolidin-3-yl)-3-chlorobenzo[b]thiophene-2-carboxamide (5d)
CID 126842917
3-Chloro-N-[5-(4-chlorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]benzo[b]thiophene-2-carboxamide (5f)
CID 126842919
3-chloro-N-[(Z)-(3-oxocyclohexylidene)amino]-1-benzothiophene-2-carboxamide
CID 5972646
3-Chloro-N'-[(1Z)-3,3-dimethyl-5-oxocyclohexylidene]-1-benzothiophene-2-carbohydrazide
CID 9603673
3-chloro-N'-[(1E)-1-(4-fluorophenyl)ethylidene]-1-benzothiophene-2-carbohydrazide
CID 5340518
N'-(bicyclo[2.2.1]hept-2-ylidene)-3-chloro-1-benzothiophene-2-carbohydrazide
CID 5893744
3-chloro-N'-(phenylacetyl)-1-benzothiophene-2-carbohydrazide
CID 671817
3-chloro-N'-[1-(5-ethyl-2-thienyl)ethylidene]-1-benzothiophene-2-carbohydrazide
CID 9563990
3-chloro-N-[1-(4-fluorophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 871404

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide (CID 137224540) is 3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide is O=C1N=c2ccccc2=C1c1sc(=S)n(NC(=O)c2sc3ccccc3c2Cl)c1O.
What is the InChIKey of 3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is DTAUDRXJVXDZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClN3O3S3/c21-14-10-6-2-4-8-12(10)29-16(14)18(26)23-24-19(27)15(30-20(24)28)13-9-5-1-3-7-11(9)22-17(13)25/h1-8,27H,(H,23,26).
What are the key properties of 3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 471.97 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 137224540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).