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

C19H14ClN3O4S2 — CID 126719354

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

4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 126719354) has the molecular formula C19H14ClN3O4S2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 126719354
• Molecular Formula: C19H14ClN3O4S2
• Molecular Weight: 447.93 g/mol
• Exact Mass: 447.01
• IUPAC Name: 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: Cc1ncc(CNC(=O)c2ccc3c(c2Cl)NC(=O)c2ccccc2S3(=O)=O)s1
• InChI: InChI=1S/C19H14ClN3O4S2/c1-10-21-8-11(28-10)9-22-18(24)13-6-7-15-17(16(13)20)23-19(25)12-4-2-3-5-14(12)29(15,26)27/h2-8H,9H2,1H3,(H,22,24)(H,23,25)
• InChIKey: VFCWXVLJOKTIDK-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 105.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.93
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 126719354) is 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ncc(CNC(=O)c2ccc3c(c2Cl)NC(=O)c2ccccc2S3(=O)=O)s1.

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

The InChIKey is VFCWXVLJOKTIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S2/c1-10-21-8-11(28-10)9-22-18(24)13-6-7-15-17(16(13)20)23-19(25)12-4-2-3-5-14(12)29(15,26)27/h2-8H,9H2,1H3,(H,22,24)(H,23,25).

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

4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 447.93 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 126719354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).