3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane

C22H24N2O3S3 — CID 158101924

About 3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane

3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane (PubChem CID 158101924) has the molecular formula C22H24N2O3S3 and a molecular weight of 460.65 g/mol. Its IUPAC name is 3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane.

Molecular Properties

• Compound Name: 3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane
• PubChem CID: 158101924
• Molecular Formula: C22H24N2O3S3
• Molecular Weight: 460.65 g/mol
• Exact Mass: 460.09
• IUPAC Name: 3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane
• SMILES: CSCC[C@H](NC(=O)c1cccc(O)c1)C(=O)Cc1nc(-c2ccccc2)cs1.S
• InChI: InChI=1S/C22H22N2O3S2.H2S/c1-28-11-10-18(24-22(27)16-8-5-9-17(25)12-16)20(26)13-21-23-19(14-29-21)15-6-3-2-4-7-15;/h2-9,12,14,18,25H,10-11,13H2,1H3,(H,24,27);1H2/t18-;/m0./s1
• InChIKey: FPJDYFBDFPEZMG-FERBBOLQSA-N
• XLogP: 4.29
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.65
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane?

The IUPAC name of 3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane (CID 158101924) is 3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane.

What is the SMILES notation for 3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane?

The canonical SMILES for 3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane is CSCC[C@H](NC(=O)c1cccc(O)c1)C(=O)Cc1nc(-c2ccccc2)cs1.S.

What is the InChIKey of 3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane?

The InChIKey is FPJDYFBDFPEZMG-FERBBOLQSA-N. The full InChI is InChI=1S/C22H22N2O3S2.H2S/c1-28-11-10-18(24-22(27)16-8-5-9-17(25)12-16)20(26)13-21-23-19(14-29-21)15-6-3-2-4-7-15;/h2-9,12,14,18,25H,10-11,13H2,1H3,(H,24,27);1H2/t18-;/m0./s1.

What are the key properties of 3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane?

3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane has a molecular weight of 460.65 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]benzamide;sulfane is sourced from PubChem (CID 158101924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).