2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid

C37H38N2O4S — CID 91106381

About 2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid

2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid (PubChem CID 91106381) has the molecular formula C37H38N2O4S and a molecular weight of 606.79 g/mol. Its IUPAC name is 2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid
• PubChem CID: 91106381
• Molecular Formula: C37H38N2O4S
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.26
• IUPAC Name: 2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid
• SMILES: CCCC(CCC)c1ccc(COc2ccc(-c3csc(CC4(C(C(=O)O)C(=O)c5ccccc5)C=CC=N4)n3)cc2)cc1
• InChI: InChI=1S/C37H38N2O4S/c1-3-9-27(10-4-2)28-15-13-26(14-16-28)24-43-31-19-17-29(18-20-31)32-25-44-33(39-32)23-37(21-8-22-38-37)34(36(41)42)35(40)30-11-6-5-7-12-30/h5-8,11-22,25,27,34H,3-4,9-10,23-24H2,1-2H3,(H,41,42)
• InChIKey: KSFYMRCVRMOBMO-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid?

The IUPAC name of 2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid (CID 91106381) is 2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid.

What is the SMILES notation for 2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid?

The canonical SMILES for 2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid is CCCC(CCC)c1ccc(COc2ccc(-c3csc(CC4(C(C(=O)O)C(=O)c5ccccc5)C=CC=N4)n3)cc2)cc1.

What is the InChIKey of 2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid?

The InChIKey is KSFYMRCVRMOBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O4S/c1-3-9-27(10-4-2)28-15-13-26(14-16-28)24-43-31-19-17-29(18-20-31)32-25-44-33(39-32)23-37(21-8-22-38-37)34(36(41)42)35(40)30-11-6-5-7-12-30/h5-8,11-22,25,27,34H,3-4,9-10,23-24H2,1-2H3,(H,41,42).

What are the key properties of 2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid?

2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid has a molecular weight of 606.79 g/mol, XLogP of 8.58, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 91106381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).