methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate

C21H17N3O4S3 — CID 126719731

About methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate (PubChem CID 126719731) has the molecular formula C21H17N3O4S3 and a molecular weight of 471.59 g/mol. Its IUPAC name is methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate
• PubChem CID: 126719731
• Molecular Formula: C21H17N3O4S3
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.04
• IUPAC Name: methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1ncc(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)s1
• InChI: InChI=1S/C21H17N3O4S3/c1-28-18(25)11-29-21-23-10-13(30-21)9-22-19(26)12-6-7-17-15(8-12)24-20(27)14-4-2-3-5-16(14)31-17/h2-8,10H,9,11H2,1H3,(H,22,26)(H,24,27)
• InChIKey: LLENALGCZPVEQF-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate (CID 126719731) is methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1ncc(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)s1.

What is the InChIKey of methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate?

The InChIKey is LLENALGCZPVEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S3/c1-28-18(25)11-29-21-23-10-13(30-21)9-22-19(26)12-6-7-17-15(8-12)24-20(27)14-4-2-3-5-16(14)31-17/h2-8,10H,9,11H2,1H3,(H,22,26)(H,24,27).

What are the key properties of methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate?

methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate has a molecular weight of 471.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 126719731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).