N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

C23H17N5O3S2 — CID 19494878

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19494878) has the molecular formula C23H17N5O3S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
• PubChem CID: 19494878
• Molecular Formula: C23H17N5O3S2
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.08
• IUPAC Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)c4cc(Cn5cc([N+](=O)[O-])cn5)cs4)cc3)sc2c1
• InChI: InChI=1S/C23H17N5O3S2/c1-14-2-7-19-20(8-14)33-23(26-19)16-3-5-17(6-4-16)25-22(29)21-9-15(13-32-21)11-27-12-18(10-24-27)28(30)31/h2-10,12-13H,11H2,1H3,(H,25,29)
• InChIKey: SWOXFLVJGUMBGL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19494878) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)c4cc(Cn5cc([N+](=O)[O-])cn5)cs4)cc3)sc2c1.

What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?

The InChIKey is SWOXFLVJGUMBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3S2/c1-14-2-7-19-20(8-14)33-23(26-19)16-3-5-17(6-4-16)25-22(29)21-9-15(13-32-21)11-27-12-18(10-24-27)28(30)31/h2-10,12-13H,11H2,1H3,(H,25,29).

What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19494878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).