5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide

C21H17N3O3S2 — CID 58816268

IUPAC5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc4scnc4c3)s2)c(C)c1
InChIInChI=1S/C21H17N3O3S2/c1-12-9-14(27-2)4-5-15(12)24-21(26)19-8-7-18(29-19)20(25)23-13-3-6-17-16(10-13)22-11-28-17/h3-11H,1-2H3,(H,23,25)(H,24,26)
InChIKeyQOGWAIYCLXBWFI-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.18
Rot. Bonds5

About 5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide

5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide (PubChem CID 58816268) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide
PubChem CID58816268
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC Name5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc4scnc4c3)s2)c(C)c1
InChIInChI=1S/C21H17N3O3S2/c1-12-9-14(27-2)4-5-15(12)24-21(26)19-8-7-18(29-19)20(25)23-13-3-6-17-16(10-13)22-11-28-17/h3-11H,1-2H3,(H,23,25)(H,24,26)
InChIKeyQOGWAIYCLXBWFI-UHFFFAOYSA-N
XLogP5.18
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-5-yl)-3-methylthiophene-2-carboxamide
CID 112525687
5-N-[4-(imidazol-1-ylmethyl)phenyl]-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide
CID 58816374
N-(1,3-benzothiazol-5-yl)-3,4,5-trimethoxybenzamide
CID 18585505
N-(1,3-benzothiazol-5-yl)-2,5-dimethylbenzamide
CID 16811077
N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-5-carboxamide
CID 131934820
N-(1,3-benzothiazol-5-yl)-4-butoxybenzamide
CID 18585507
2-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)thiophene-2,5-dicarboxamide
CID 71934170
N-[4-[(4-methoxybenzoyl)amino]-2-methylphenyl]thiophene-2-carboxamide
CID 9324777
N-(1,3-benzothiazol-5-yl)-2,5-dichlorothiophene-3-carboxamide
CID 16804006
5-(ethylamino)-N-(4-methoxy-2-methylphenyl)pyridine-2-carboxamide
CID 104641184
N-(2,4-dimethoxyphenyl)-5-methylthiophene-2-carboxamide
CID 7930911
5-iodo-N-(4-methoxy-2-methylphenyl)thiophene-3-carboxamide
CID 78948835

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide?
The IUPAC name of 5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide (CID 58816268) is 5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide.
What is the SMILES notation for 5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide?
The canonical SMILES for 5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide is COc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc4scnc4c3)s2)c(C)c1.
What is the InChIKey of 5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide?
The InChIKey is QOGWAIYCLXBWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-12-9-14(27-2)4-5-15(12)24-21(26)19-8-7-18(29-19)20(25)23-13-3-6-17-16(10-13)22-11-28-17/h3-11H,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide?
5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide has a molecular weight of 423.52 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,3-benzothiazol-5-yl)-2-N-(4-methoxy-2-methylphenyl)thiophene-2,5-dicarboxamide is sourced from PubChem (CID 58816268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).