3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide

C19H10Cl2N2O2S3 — CID 126842919

IUPAC3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H10Cl2N2O2S3/c20-11-7-5-10(6-8-11)9-14-18(25)23(19(26)28-14)22-17(24)16-15(21)12-3-1-2-4-13(12)27-16/h1-9H,(H,22,24)/b14-9-
InChIKeyFMOBCACWVFDQNN-ZROIWOOFSA-N
MW465.41 g/mol
LogP5.75
Rot. Bonds3

About 3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 126842919) has the molecular formula C19H10Cl2N2O2S3 and a molecular weight of 465.41 g/mol. Its IUPAC name is 3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID126842919
Molecular FormulaC19H10Cl2N2O2S3
Molecular Weight465.41 g/mol
Exact Mass463.93
IUPAC Name3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H10Cl2N2O2S3/c20-11-7-5-10(6-8-11)9-14-18(25)23(19(26)28-14)22-17(24)16-15(21)12-3-1-2-4-13(12)27-16/h1-9H,(H,22,24)/b14-9-
InChIKeyFMOBCACWVFDQNN-ZROIWOOFSA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.41
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3,4-Dichloro-1-benzothiophene-2-carbohydrazide
CID 874733
3-chloro-N-({2-[(4-chlorophenyl)carbonyl]hydrazinyl}carbonothioyl)-1-benzothiophene-2-carboxamide
CID 1887411
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-[4-oxo-5-(2-oxoindolin-3-ylidene)-2-thioxothiazolidin-3-yl]benzo[b]thiophene-2-carboxamide (5i)
CID 137224540
3-chloro-N'-(4-chlorobenzoyl)-6-methyl-1-benzothiophene-2-carbohydrazide
CID 145975220
3,6-dichloro-N'-(5-chlorothiophene-2-carbonyl)-1-benzothiophene-2-carbohydrazide
CID 177656676
3-chloro-N'-(2-fluorobenzoyl)-1-benzothiophene-2-carbohydrazide
CID 685144
3-Chloro-N'-(4-fluorobenzoyl)benzo[b]thiophene-2-carbohydrazide
CID 685168
3-chloro-N'-(phenylacetyl)-1-benzothiophene-2-carbohydrazide
CID 671817
3-chloro-N'-(4-chlorobenzoyl)-1-benzothiophene-2-carbohydrazide
CID 2851857

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 126842919) is 3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide is O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is FMOBCACWVFDQNN-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H10Cl2N2O2S3/c20-11-7-5-10(6-8-11)9-14-18(25)23(19(26)28-14)22-17(24)16-15(21)12-3-1-2-4-13(12)27-16/h1-9H,(H,22,24)/b14-9-.
What are the key properties of 3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 465.41 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126842919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).