[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid

C22H22N4O4S2 — CID 139370758

About [3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid

[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid (PubChem CID 139370758) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is [3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid
• PubChem CID: 139370758
• Molecular Formula: C22H22N4O4S2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.11
• IUPAC Name: [3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid
• SMILES: CSCCC(NC(=O)c1cccc(NC(=O)O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H22N4O4S2/c1-31-11-10-17(24-19(27)15-8-5-9-16(12-15)23-22(29)30)20(28)26-21-25-18(13-32-21)14-6-3-2-4-7-14/h2-9,12-13,17,23H,10-11H2,1H3,(H,24,27)(H,29,30)(H,25,26,28)
• InChIKey: RCYFRXNCPKNRRO-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid?

The IUPAC name of [3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid (CID 139370758) is [3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid.

What is the SMILES notation for [3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid?

The canonical SMILES for [3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid is CSCCC(NC(=O)c1cccc(NC(=O)O)c1)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of [3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid?

The InChIKey is RCYFRXNCPKNRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-31-11-10-17(24-19(27)15-8-5-9-16(12-15)23-22(29)30)20(28)26-21-25-18(13-32-21)14-6-3-2-4-7-14/h2-9,12-13,17,23H,10-11H2,1H3,(H,24,27)(H,29,30)(H,25,26,28).

What are the key properties of [3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid?

[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid has a molecular weight of 470.58 g/mol, XLogP of 4.39, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 139370758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).