3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene

C30H37ClN2O4S — CID 142055712

About 3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene

3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene (PubChem CID 142055712) has the molecular formula C30H37ClN2O4S and a molecular weight of 557.16 g/mol. Its IUPAC name is 3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene.

Molecular Properties

• Compound Name: 3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene
• PubChem CID: 142055712
• Molecular Formula: C30H37ClN2O4S
• Molecular Weight: 557.16 g/mol
• Exact Mass: 556.22
• IUPAC Name: 3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene
• SMILES: C=CCCC.Cc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1nc(-c2ccccc2Cl)sc1C
• InChI: InChI=1S/C25H27ClN2O4S.C5H10/c1-14(2)32-21(25(30)31)12-17-10-9-15(3)18(11-17)13-27-23(29)22-16(4)33-24(28-22)19-7-5-6-8-20(19)26;1-3-5-4-2/h5-11,14,21H,12-13H2,1-4H3,(H,27,29)(H,30,31);3H,1,4-5H2,2H3
• InChIKey: CURRMJRWIHIINZ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.16
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene?

The IUPAC name of 3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene (CID 142055712) is 3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene.

What is the SMILES notation for 3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene?

The canonical SMILES for 3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene is C=CCCC.Cc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1nc(-c2ccccc2Cl)sc1C.

What is the InChIKey of 3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene?

The InChIKey is CURRMJRWIHIINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S.C5H10/c1-14(2)32-21(25(30)31)12-17-10-9-15(3)18(11-17)13-27-23(29)22-16(4)33-24(28-22)19-7-5-6-8-20(19)26;1-3-5-4-2/h5-11,14,21H,12-13H2,1-4H3,(H,27,29)(H,30,31);3H,1,4-5H2,2H3.

What are the key properties of 3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene?

3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene has a molecular weight of 557.16 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene is sourced from PubChem (CID 142055712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).