ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C19H22N2O4S2 — CID 8606289

About ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 8606289) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
• PubChem CID: 8606289
• Molecular Formula: C19H22N2O4S2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.10
• IUPAC Name: ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)n1
• InChI: InChI=1S/C19H22N2O4S2/c1-3-25-18(24)10-15-11-26-19(20-15)27-12-17(23)21-16(13(2)22)9-14-7-5-4-6-8-14/h4-8,11,16H,3,9-10,12H2,1-2H3,(H,21,23)/t16-/m1/s1
• InChIKey: RHLGUNMCCKZQRV-MRXNPFEDSA-N
• XLogP: 2.66
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 8606289) is ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)n1.

What is the InChIKey of ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate?

The InChIKey is RHLGUNMCCKZQRV-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-3-25-18(24)10-15-11-26-19(20-15)27-12-17(23)21-16(13(2)22)9-14-7-5-4-6-8-14/h4-8,11,16H,3,9-10,12H2,1-2H3,(H,21,23)/t16-/m1/s1.

What are the key properties of ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 406.53 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8606289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).