3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide

C26H21ClN4O3S2 — CID 2353166

IUPAC3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide
SMILESCOc1cc(NC(=O)c2sc(Nc3ccc(Cl)cc3)c(-c3nc4ccccc4s3)c2N)cc(OC)c1
InChIInChI=1S/C26H21ClN4O3S2/c1-33-17-11-16(12-18(13-17)34-2)29-24(32)23-22(28)21(26-31-19-5-3-4-6-20(19)35-26)25(36-23)30-15-9-7-14(27)8-10-15/h3-13,30H,28H2,1-2H3,(H,29,32)
InChIKeyZBESYXXVBYLXLM-UHFFFAOYSA-N
MW537.07 g/mol
LogP7.27
Rot. Bonds7

About 3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide

3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide (PubChem CID 2353166) has the molecular formula C26H21ClN4O3S2 and a molecular weight of 537.07 g/mol. Its IUPAC name is 3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide
PubChem CID2353166
Molecular FormulaC26H21ClN4O3S2
Molecular Weight537.07 g/mol
Exact Mass536.07
IUPAC Name3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide
SMILESCOc1cc(NC(=O)c2sc(Nc3ccc(Cl)cc3)c(-c3nc4ccccc4s3)c2N)cc(OC)c1
InChIInChI=1S/C26H21ClN4O3S2/c1-33-17-11-16(12-18(13-17)34-2)29-24(32)23-22(28)21(26-31-19-5-3-4-6-20(19)35-26)25(36-23)30-15-9-7-14(27)8-10-15/h3-13,30H,28H2,1-2H3,(H,29,32)
InChIKeyZBESYXXVBYLXLM-UHFFFAOYSA-N
XLogP7.27
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.07
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[3-amino-5-anilino-4-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-chlorophenyl)methanone
CID 155816907
[3-amino-4-(1,3-benzothiazol-2-yl)-5-(3-methoxyanilino)thiophen-2-yl]-(2-bromophenyl)methanone
CID 2342787
[3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-fluoroanilino)thiophen-2-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 2342779
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3,5-dimethoxybenzamide
CID 22778187
3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide
CID 2387338
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[4-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,5-dimethoxybenzamide
CID 46364004
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 3411056
N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide
CID 22782986
N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-3-methoxybenzamide
CID 46364016
5-amino-2-anilino-6-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164576092

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide?
The IUPAC name of 3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide (CID 2353166) is 3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide is COc1cc(NC(=O)c2sc(Nc3ccc(Cl)cc3)c(-c3nc4ccccc4s3)c2N)cc(OC)c1.
What is the InChIKey of 3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide?
The InChIKey is ZBESYXXVBYLXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S2/c1-33-17-11-16(12-18(13-17)34-2)29-24(32)23-22(28)21(26-31-19-5-3-4-6-20(19)35-26)25(36-23)30-15-9-7-14(27)8-10-15/h3-13,30H,28H2,1-2H3,(H,29,32).
What are the key properties of 3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide?
3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide has a molecular weight of 537.07 g/mol, XLogP of 7.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 2353166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).