6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C27H19N5O4S2 — CID 126719439

About 6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 126719439) has the molecular formula C27H19N5O4S2 and a molecular weight of 541.61 g/mol. Its IUPAC name is 6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 126719439
• Molecular Formula: C27H19N5O4S2
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.09
• IUPAC Name: 6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCc1cnc(-c2ccc(-n3cccn3)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C27H19N5O4S2/c33-25(18-8-11-24-22(14-18)31-26(34)21-4-1-2-5-23(21)38(24,35)36)28-15-20-16-29-27(37-20)17-6-9-19(10-7-17)32-13-3-12-30-32/h1-14,16H,15H2,(H,28,33)(H,31,34)
• InChIKey: NFYPDBOUZCOYDX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 123.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 126719439) is 6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cnc(-c2ccc(-n3cccn3)cc2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.

What is the InChIKey of 6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is NFYPDBOUZCOYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O4S2/c33-25(18-8-11-24-22(14-18)31-26(34)21-4-1-2-5-23(21)38(24,35)36)28-15-20-16-29-27(37-20)17-6-9-19(10-7-17)32-13-3-12-30-32/h1-14,16H,15H2,(H,28,33)(H,31,34).

What are the key properties of 6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 541.61 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 126719439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).