2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid

C29H23Cl2N3O2S — CID 156849152

About 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid

2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid (PubChem CID 156849152) has the molecular formula C29H23Cl2N3O2S and a molecular weight of 548.50 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid
• PubChem CID: 156849152
• Molecular Formula: C29H23Cl2N3O2S
• Molecular Weight: 548.50 g/mol
• Exact Mass: 547.09
• IUPAC Name: 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid
• SMILES: CC(C)Cc1sc(Nc2ncc(-c3ccc4ccccc4c3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H23Cl2N3O2S/c1-16(2)11-25-26(20-9-10-23(30)24(31)14-20)33-29(37-25)34-27-22(28(35)36)13-21(15-32-27)19-8-7-17-5-3-4-6-18(17)12-19/h3-10,12-16H,11H2,1-2H3,(H,35,36)(H,32,33,34)
• InChIKey: RUEPIULNOMRRCZ-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid?

The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid (CID 156849152) is 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid?

The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid is CC(C)Cc1sc(Nc2ncc(-c3ccc4ccccc4c3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid?

The InChIKey is RUEPIULNOMRRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O2S/c1-16(2)11-25-26(20-9-10-23(30)24(31)14-20)33-29(37-25)34-27-22(28(35)36)13-21(15-32-27)19-8-7-17-5-3-4-6-18(17)12-19/h3-10,12-16H,11H2,1-2H3,(H,35,36)(H,32,33,34).

What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid?

2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid has a molecular weight of 548.50 g/mol, XLogP of 8.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-naphthalen-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 156849152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).