[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

C22H23N3O3S3 — CID 2568021

About [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (PubChem CID 2568021) has the molecular formula C22H23N3O3S3 and a molecular weight of 473.65 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
• PubChem CID: 2568021
• Molecular Formula: C22H23N3O3S3
• Molecular Weight: 473.65 g/mol
• Exact Mass: 473.09
• IUPAC Name: [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
• SMILES: CSc1nn(-c2ccc(C(=O)OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)c(=S)s1
• InChI: InChI=1S/C22H23N3O3S3/c1-15(8-9-16-6-4-3-5-7-16)23-19(26)14-28-20(27)17-10-12-18(13-11-17)25-22(29)31-21(24-25)30-2/h3-7,10-13,15H,8-9,14H2,1-2H3,(H,23,26)/t15-/m0/s1
• InChIKey: YYUWWJTWILDMGD-HNNXBMFYSA-N
• XLogP: 4.68
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.65
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

The IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (CID 2568021) is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.

What is the SMILES notation for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

The canonical SMILES for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is CSc1nn(-c2ccc(C(=O)OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)c(=S)s1.

What is the InChIKey of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

The InChIKey is YYUWWJTWILDMGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O3S3/c1-15(8-9-16-6-4-3-5-7-16)23-19(26)14-28-20(27)17-10-12-18(13-11-17)25-22(29)31-21(24-25)30-2/h3-7,10-13,15H,8-9,14H2,1-2H3,(H,23,26)/t15-/m0/s1.

What are the key properties of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate has a molecular weight of 473.65 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is sourced from PubChem (CID 2568021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).