ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C18H21N3O4S2 — CID 8606311

About ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 8606311) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate
• PubChem CID: 8606311
• Molecular Formula: C18H21N3O4S2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.10
• IUPAC Name: ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate
• SMILES: CCNC(=O)NC(=O)[C@@H](Sc1nc(CC(=O)OCC)cs1)c1ccccc1
• InChI: InChI=1S/C18H21N3O4S2/c1-3-19-17(24)21-16(23)15(12-8-6-5-7-9-12)27-18-20-13(11-26-18)10-14(22)25-4-2/h5-9,11,15H,3-4,10H2,1-2H3,(H2,19,21,23,24)/t15-/m0/s1
• InChIKey: USJFQDIQDJTFCA-HNNXBMFYSA-N
• XLogP: 2.93
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 8606311) is ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCNC(=O)NC(=O)[C@@H](Sc1nc(CC(=O)OCC)cs1)c1ccccc1.

What is the InChIKey of ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate?

The InChIKey is USJFQDIQDJTFCA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-3-19-17(24)21-16(23)15(12-8-6-5-7-9-12)27-18-20-13(11-26-18)10-14(22)25-4-2/h5-9,11,15H,3-4,10H2,1-2H3,(H2,19,21,23,24)/t15-/m0/s1.

What are the key properties of ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 407.52 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8606311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).