N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C24H16N4O4S2 — CID 126719294

About N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 126719294) has the molecular formula C24H16N4O4S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 126719294
• Molecular Formula: C24H16N4O4S2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.06
• IUPAC Name: N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCc1cnc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2
• InChI: InChI=1S/C24H16N4O4S2/c29-22(25-12-17-13-26-24(33-17)14-5-8-16(9-6-14)28(31)32)15-7-10-21-19(11-15)27-23(30)18-3-1-2-4-20(18)34-21/h1-11,13H,12H2,(H,25,29)(H,27,30)
• InChIKey: AWESQDXHIQSYHW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 126719294) is N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cnc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2.

What is the InChIKey of N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is AWESQDXHIQSYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O4S2/c29-22(25-12-17-13-26-24(33-17)14-5-8-16(9-6-14)28(31)32)15-7-10-21-19(11-15)27-23(30)18-3-1-2-4-20(18)34-21/h1-11,13H,12H2,(H,25,29)(H,27,30).

What are the key properties of N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 126719294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).