N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide

C31H32F2N4O4S2 — CID 145484183

About N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide

N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 145484183) has the molecular formula C31H32F2N4O4S2 and a molecular weight of 626.75 g/mol. Its IUPAC name is N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
• PubChem CID: 145484183
• Molecular Formula: C31H32F2N4O4S2
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.18
• IUPAC Name: N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2ccc(F)cc2F)C(=O)O1)Sc1ccc2ncsc2c1
• InChI: InChI=1S/C31H32F2N4O4S2/c1-19(2)15-36(43-22-9-10-24-29(14-22)42-18-34-24)16-27(38)25(12-20-6-4-3-5-7-20)35-30(39)28-17-37(31(40)41-28)26-11-8-21(32)13-23(26)33/h3-11,13-14,18-19,25,27-28,38H,12,15-17H2,1-2H3,(H,35,39)
• InChIKey: VQQZXBFQZVCECM-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The IUPAC name of N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (CID 145484183) is N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2ccc(F)cc2F)C(=O)O1)Sc1ccc2ncsc2c1.

What is the InChIKey of N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The InChIKey is VQQZXBFQZVCECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O4S2/c1-19(2)15-36(43-22-9-10-24-29(14-22)42-18-34-24)16-27(38)25(12-20-6-4-3-5-7-20)35-30(39)28-17-37(31(40)41-28)26-11-8-21(32)13-23(26)33/h3-11,13-14,18-19,25,27-28,38H,12,15-17H2,1-2H3,(H,35,39).

What are the key properties of N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 626.75 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 145484183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).