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

C29H30N3O4S2- — CID 134426265

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

4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole (PubChem CID 134426265) has the molecular formula C29H30N3O4S2- and a molecular weight of 548.71 g/mol. Its IUPAC name is 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
• PubChem CID: 134426265
• Molecular Formula: C29H30N3O4S2-
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.17
• IUPAC Name: 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)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)/p-1/t25?,26-/m0/s1
• InChIKey: UWSZEAWOLMJYQE-AMVUTOCUSA-M
• XLogP: 5.35
• TPSA: 103.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?

The IUPAC name of 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole (CID 134426265) is 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole.

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

The canonical SMILES for 4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)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-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?

The InChIKey is UWSZEAWOLMJYQE-AMVUTOCUSA-M. 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)/p-1/t25?,26-/m0/s1.

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

4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole has a molecular weight of 548.71 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole is sourced from PubChem (CID 134426265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).