5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid

C25H21ClN2O4S — CID 84565254

About 5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid

5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid (PubChem CID 84565254) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid
• PubChem CID: 84565254
• Molecular Formula: C25H21ClN2O4S
• Molecular Weight: 480.97 g/mol
• Exact Mass: 480.09
• IUPAC Name: 5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid
• SMILES: COc1cc(NC(=O)Cc2sc(Cc3cccc4ccccc34)nc2C)c(Cl)cc1C(=O)O
• InChI: InChI=1S/C25H21ClN2O4S/c1-14-22(13-23(29)28-20-12-21(32-2)18(25(30)31)11-19(20)26)33-24(27-14)10-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,11-12H,10,13H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: YYTDEGNEXKASFO-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.97
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid?

The IUPAC name of 5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid (CID 84565254) is 5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid.

What is the SMILES notation for 5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid?

The canonical SMILES for 5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid is COc1cc(NC(=O)Cc2sc(Cc3cccc4ccccc34)nc2C)c(Cl)cc1C(=O)O.

What is the InChIKey of 5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid?

The InChIKey is YYTDEGNEXKASFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-14-22(13-23(29)28-20-12-21(32-2)18(25(30)31)11-19(20)26)33-24(27-14)10-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,11-12H,10,13H2,1-2H3,(H,28,29)(H,30,31).

What are the key properties of 5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid?

5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid has a molecular weight of 480.97 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methoxy-4-[[2-[4-methyl-2-(naphthalen-1-ylmethyl)-1,3-thiazol-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 84565254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).