N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline

C37H38N2S2 — CID 143208850

About N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline

N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline (PubChem CID 143208850) has the molecular formula C37H38N2S2 and a molecular weight of 574.86 g/mol. Its IUPAC name is N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

• Compound Name: N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline
• PubChem CID: 143208850
• Molecular Formula: C37H38N2S2
• Molecular Weight: 574.86 g/mol
• Exact Mass: 574.25
• IUPAC Name: N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline
• SMILES: C=C/C=C\c1cc(-c2csc(C(Nc3c(C(C)C)cccc3C(C)C)c3ccccc3-c3ccccc3)n2)c(C)s1
• InChI: InChI=1S/C37H38N2S2/c1-7-8-17-28-22-33(26(6)41-28)34-23-40-37(38-34)36(32-19-13-12-18-31(32)27-15-10-9-11-16-27)39-35-29(24(2)3)20-14-21-30(35)25(4)5/h7-25,36,39H,1H2,2-6H3/b17-8-
• InChIKey: MTFITWRRGJEHDJ-IUXPMGMMSA-N
• XLogP: 11.49
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.86
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline?

The IUPAC name of N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline (CID 143208850) is N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline.

What is the SMILES notation for N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline?

The canonical SMILES for N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline is C=C/C=C\c1cc(-c2csc(C(Nc3c(C(C)C)cccc3C(C)C)c3ccccc3-c3ccccc3)n2)c(C)s1.

What is the InChIKey of N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline?

The InChIKey is MTFITWRRGJEHDJ-IUXPMGMMSA-N. The full InChI is InChI=1S/C37H38N2S2/c1-7-8-17-28-22-33(26(6)41-28)34-23-40-37(38-34)36(32-19-13-12-18-31(32)27-15-10-9-11-16-27)39-35-29(24(2)3)20-14-21-30(35)25(4)5/h7-25,36,39H,1H2,2-6H3/b17-8-.

What are the key properties of N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline?

N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 574.86 g/mol, XLogP of 11.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[(1Z)-buta-1,3-dienyl]-2-methylthiophen-3-yl]-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 143208850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).