1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H36N2O4S — CID 144533475

About 1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 144533475) has the molecular formula C31H36N2O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 144533475
• Molecular Formula: C31H36N2O4S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.24
• IUPAC Name: 1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CCC/C(=C(/C)CC)C(C)OC(=O)Nc1c(C)nsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
• InChI: InChI=1S/C31H36N2O4S/c1-6-8-26(19(3)7-2)21(5)37-30(36)32-27-20(4)33-38-28(27)24-11-9-22(10-12-24)23-13-15-25(16-14-23)31(17-18-31)29(34)35/h9-16,21H,6-8,17-18H2,1-5H3,(H,32,36)(H,34,35)/b26-19+
• InChIKey: OPYKTVYRAUVESK-LGUFXXKBSA-N
• XLogP: 8.37
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	8.37
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 1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 144533475) is 1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CCC/C(=C(/C)CC)C(C)OC(=O)Nc1c(C)nsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1.

What is the InChIKey of 1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is OPYKTVYRAUVESK-LGUFXXKBSA-N. The full InChI is InChI=1S/C31H36N2O4S/c1-6-8-26(19(3)7-2)21(5)37-30(36)32-27-20(4)33-38-28(27)24-11-9-22(10-12-24)23-13-15-25(16-14-23)31(17-18-31)29(34)35/h9-16,21H,6-8,17-18H2,1-5H3,(H,32,36)(H,34,35)/b26-19+.

What are the key properties of 1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 532.71 g/mol, XLogP of 8.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144533475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).