1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid

C28H25FN4O3S — CID 178120732

About 1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid

1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 178120732) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid
• PubChem CID: 178120732
• Molecular Formula: C28H25FN4O3S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid
• SMILES: COc1ccc(CCN(Cc2ccc(-n3cc(C(=O)O)c(C)n3)cc2)c2nc3cccc(F)c3s2)cc1
• InChI: InChI=1S/C28H25FN4O3S/c1-18-23(27(34)35)17-33(31-18)21-10-6-20(7-11-21)16-32(15-14-19-8-12-22(36-2)13-9-19)28-30-25-5-3-4-24(29)26(25)37-28/h3-13,17H,14-16H2,1-2H3,(H,34,35)
• InChIKey: JJQFHJUUHXDINS-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid?

The IUPAC name of 1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid (CID 178120732) is 1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid?

The canonical SMILES for 1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid is COc1ccc(CCN(Cc2ccc(-n3cc(C(=O)O)c(C)n3)cc2)c2nc3cccc(F)c3s2)cc1.

What is the InChIKey of 1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid?

The InChIKey is JJQFHJUUHXDINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-18-23(27(34)35)17-33(31-18)21-10-6-20(7-11-21)16-32(15-14-19-8-12-22(36-2)13-9-19)28-30-25-5-3-4-24(29)26(25)37-28/h3-13,17H,14-16H2,1-2H3,(H,34,35).

What are the key properties of 1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid?

1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 516.60 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 178120732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).