4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C23H24N4O5S2 — CID 16851760

About 4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16851760) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 16851760
• Molecular Formula: C23H24N4O5S2
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.12
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C23H24N4O5S2/c1-2-13-26-20-16-18(27(29)30)9-12-21(20)33-23(26)24-22(28)17-7-10-19(11-8-17)34(31,32)25-14-5-3-4-6-15-25/h2,7-12,16H,1,3-6,13-15H2/b24-23-
• InChIKey: ZLLWDAYSLFKNJN-VHXPQNKSSA-N
• XLogP: 4.10
• TPSA: 114.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 16851760) is 4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2ccc([N+](=O)[O-])cc21.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is ZLLWDAYSLFKNJN-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-2-13-26-20-16-18(27(29)30)9-12-21(20)33-23(26)24-22(28)17-7-10-19(11-8-17)34(31,32)25-14-5-3-4-6-15-25/h2,7-12,16H,1,3-6,13-15H2/b24-23-.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 500.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16851760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).