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

C24H18N4O4S2 — CID 126719674

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

4-methyl-6,11,11-trioxo-N-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 126719674) has the molecular formula C24H18N4O4S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 4-methyl-6,11,11-trioxo-N-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-6,11,11-trioxo-N-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 126719674
• Molecular Formula: C24H18N4O4S2
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.08
• IUPAC Name: 4-methyl-6,11,11-trioxo-N-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: Cc1c(C(=O)NCc2cnc(-c3ccccn3)s2)ccc2c1NC(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C24H18N4O4S2/c1-14-16(22(29)26-12-15-13-27-24(33-15)18-7-4-5-11-25-18)9-10-20-21(14)28-23(30)17-6-2-3-8-19(17)34(20,31)32/h2-11,13H,12H2,1H3,(H,26,29)(H,28,30)
• InChIKey: XMERAQPMLQKLQX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 118.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-methyl-6,11,11-trioxo-N-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 126719674) is 4-methyl-6,11,11-trioxo-N-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for 4-methyl-6,11,11-trioxo-N-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1c(C(=O)NCc2cnc(-c3ccccn3)s2)ccc2c1NC(=O)c1ccccc1S2(=O)=O.

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

The InChIKey is XMERAQPMLQKLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4S2/c1-14-16(22(29)26-12-15-13-27-24(33-15)18-7-4-5-11-25-18)9-10-20-21(14)28-23(30)17-6-2-3-8-19(17)34(20,31)32/h2-11,13H,12H2,1H3,(H,26,29)(H,28,30).

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

4-methyl-6,11,11-trioxo-N-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6,11,11-trioxo-N-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 126719674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).