3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid

C30H32N2O4S2 — CID 22494087

About 3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 22494087) has the molecular formula C30H32N2O4S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
• PubChem CID: 22494087
• Molecular Formula: C30H32N2O4S2
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.18
• IUPAC Name: 3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
• SMILES: Cc1ccc(-c2nc(C(=O)NCc3cc(CC(OC(C)C)C(=O)O)ccc3-c3ccc(C)s3)c(C)s2)cc1
• InChI: InChI=1S/C30H32N2O4S2/c1-17(2)36-25(30(34)35)15-21-9-12-24(26-13-8-19(4)37-26)23(14-21)16-31-28(33)27-20(5)38-29(32-27)22-10-6-18(3)7-11-22/h6-14,17,25H,15-16H2,1-5H3,(H,31,33)(H,34,35)
• InChIKey: QCDQNHBCSVLEEZ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid?

The IUPAC name of 3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid (CID 22494087) is 3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid.

What is the SMILES notation for 3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid?

The canonical SMILES for 3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid is Cc1ccc(-c2nc(C(=O)NCc3cc(CC(OC(C)C)C(=O)O)ccc3-c3ccc(C)s3)c(C)s2)cc1.

What is the InChIKey of 3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid?

The InChIKey is QCDQNHBCSVLEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S2/c1-17(2)36-25(30(34)35)15-21-9-12-24(26-13-8-19(4)37-26)23(14-21)16-31-28(33)27-20(5)38-29(32-27)22-10-6-18(3)7-11-22/h6-14,17,25H,15-16H2,1-5H3,(H,31,33)(H,34,35).

What are the key properties of 3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid?

3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 548.73 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 22494087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).