N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide

C22H21ClN4O4S2 — CID 41076648

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 41076648) has the molecular formula C22H21ClN4O4S2 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 41076648
• Molecular Formula: C22H21ClN4O4S2
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.07
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc12
• InChI: InChI=1S/C22H21ClN4O4S2/c1-25(2)9-4-10-26(22-24-19-16(31-3)7-6-15(23)20(19)33-22)21(28)18-12-13-11-14(27(29)30)5-8-17(13)32-18/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: VKVDKNUSINORME-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 88.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
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-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide (CID 41076648) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide is COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is VKVDKNUSINORME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S2/c1-25(2)9-4-10-26(22-24-19-16(31-3)7-6-15(23)20(19)33-22)21(28)18-12-13-11-14(27(29)30)5-8-17(13)32-18/h5-8,11-12H,4,9-10H2,1-3H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41076648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).