5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide

C23H20N4O3S3 — CID 60557891

About 5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide (PubChem CID 60557891) has the molecular formula C23H20N4O3S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide
• PubChem CID: 60557891
• Molecular Formula: C23H20N4O3S3
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.07
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide
• SMILES: CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)cc1
• InChI: InChI=1S/C23H20N4O3S3/c1-27-14-4-7-21(27)26-33(29,30)16-10-8-15(9-11-16)24-22(28)19-12-13-20(31-19)23-25-17-5-2-3-6-18(17)32-23/h2-3,5-6,8-13H,4,7,14H2,1H3,(H,24,28)/b26-21+
• InChIKey: PCSZMDNWWLTUTJ-YYADALCUSA-N
• XLogP: 5.09
• TPSA: 91.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide (CID 60557891) is 5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide is CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)cc1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide?

The InChIKey is PCSZMDNWWLTUTJ-YYADALCUSA-N. The full InChI is InChI=1S/C23H20N4O3S3/c1-27-14-4-7-21(27)26-33(29,30)16-10-8-15(9-11-16)24-22(28)19-12-13-20(31-19)23-25-17-5-2-3-6-18(17)32-23/h2-3,5-6,8-13H,4,7,14H2,1H3,(H,24,28)/b26-21+.

What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide?

5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 60557891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).