4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole

C29H31N3O4S2 — CID 134426266

About 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole

4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole (PubChem CID 134426266) has the molecular formula C29H31N3O4S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
• PubChem CID: 134426266
• Molecular Formula: C29H31N3O4S2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.18
• IUPAC Name: 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
• SMILES: CCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)C(Cc2ccccc2)c2ccccc2OC)n1
• InChI: InChI=1S/C29H31N3O4S2/c1-3-22-19-37-29(30-22)26(18-21-13-15-23(16-14-21)32-38(34)35)31-28(33)25(17-20-9-5-4-6-10-20)24-11-7-8-12-27(24)36-2/h4-16,19,25-26,32H,3,17-18H2,1-2H3,(H,31,33)(H,34,35)/t25?,26-/m0/s1
• InChIKey: UWSZEAWOLMJYQE-AMVUTOCUSA-N
• XLogP: 5.69
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?

The IUPAC name of 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole (CID 134426266) is 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole.

What is the SMILES notation for 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?

The canonical SMILES for 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole is CCc1csc([C@H](Cc2ccc(NS(=O)O)cc2)NC(=O)C(Cc2ccccc2)c2ccccc2OC)n1.

What is the InChIKey of 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?

The InChIKey is UWSZEAWOLMJYQE-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H31N3O4S2/c1-3-22-19-37-29(30-22)26(18-21-13-15-23(16-14-21)32-38(34)35)31-28(33)25(17-20-9-5-4-6-10-20)24-11-7-8-12-27(24)36-2/h4-16,19,25-26,32H,3,17-18H2,1-2H3,(H,31,33)(H,34,35)/t25?,26-/m0/s1.

What are the key properties of 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole?

4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole has a molecular weight of 549.72 g/mol, XLogP of 5.69, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole is sourced from PubChem (CID 134426266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).