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

C26H20N4O5S2 — CID 126719386

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

N-[[2-(4-carbamoylphenyl)-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 126719386) has the molecular formula C26H20N4O5S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[[2-(4-carbamoylphenyl)-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(4-carbamoylphenyl)-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 126719386
• Molecular Formula: C26H20N4O5S2
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.09
• IUPAC Name: N-[[2-(4-carbamoylphenyl)-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: Cc1c(C(=O)NCc2cnc(-c3ccc(C(N)=O)cc3)s2)ccc2c1NC(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C26H20N4O5S2/c1-14-18(10-11-21-22(14)30-25(33)19-4-2-3-5-20(19)37(21,34)35)24(32)28-12-17-13-29-26(36-17)16-8-6-15(7-9-16)23(27)31/h2-11,13H,12H2,1H3,(H2,27,31)(H,28,32)(H,30,33)
• InChIKey: OKLJIIBNFQEVIP-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 148.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[2-(4-carbamoylphenyl)-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 126719386) is N-[[2-(4-carbamoylphenyl)-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for N-[[2-(4-carbamoylphenyl)-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1c(C(=O)NCc2cnc(-c3ccc(C(N)=O)cc3)s2)ccc2c1NC(=O)c1ccccc1S2(=O)=O.

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

The InChIKey is OKLJIIBNFQEVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5S2/c1-14-18(10-11-21-22(14)30-25(33)19-4-2-3-5-20(19)37(21,34)35)24(32)28-12-17-13-29-26(36-17)16-8-6-15(7-9-16)23(27)31/h2-11,13H,12H2,1H3,(H2,27,31)(H,28,32)(H,30,33).

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

N-[[2-(4-carbamoylphenyl)-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4-carbamoylphenyl)-1,3-thiazol-5-yl]methyl]-4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 126719386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).