2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid

C25H24N2O2S2 — CID 11676739

About 2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid

2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 11676739) has the molecular formula C25H24N2O2S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
• PubChem CID: 11676739
• Molecular Formula: C25H24N2O2S2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.13
• IUPAC Name: 2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
• SMILES: CC(C)c1ccc(-c2csc(N(Cc3cccs3)Cc3ccccc3C(=O)O)n2)cc1
• InChI: InChI=1S/C25H24N2O2S2/c1-17(2)18-9-11-19(12-10-18)23-16-31-25(26-23)27(15-21-7-5-13-30-21)14-20-6-3-4-8-22(20)24(28)29/h3-13,16-17H,14-15H2,1-2H3,(H,28,29)
• InChIKey: NPSNYZDSAFVDEG-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?

The IUPAC name of 2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid (CID 11676739) is 2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid.

What is the SMILES notation for 2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?

The canonical SMILES for 2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid is CC(C)c1ccc(-c2csc(N(Cc3cccs3)Cc3ccccc3C(=O)O)n2)cc1.

What is the InChIKey of 2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?

The InChIKey is NPSNYZDSAFVDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S2/c1-17(2)18-9-11-19(12-10-18)23-16-31-25(26-23)27(15-21-7-5-13-30-21)14-20-6-3-4-8-22(20)24(28)29/h3-13,16-17H,14-15H2,1-2H3,(H,28,29).

What are the key properties of 2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?

2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 448.61 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 11676739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).