1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid

C26H22FN5O3S — CID 178120756

About 1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid

1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 178120756) has the molecular formula C26H22FN5O3S and a molecular weight of 503.56 g/mol. Its IUPAC name is 1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 178120756
• Molecular Formula: C26H22FN5O3S
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.14
• IUPAC Name: 1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: COc1ccc(CCN(Cc2ccc(-n3cc(C(=O)O)cn3)nc2)c2nc3cccc(F)c3s2)cc1
• InChI: InChI=1S/C26H22FN5O3S/c1-35-20-8-5-17(6-9-20)11-12-31(26-30-22-4-2-3-21(27)24(22)36-26)15-18-7-10-23(28-13-18)32-16-19(14-29-32)25(33)34/h2-10,13-14,16H,11-12,15H2,1H3,(H,33,34)
• InChIKey: JWFXCMOUMQQRQQ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 178120756) is 1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid is COc1ccc(CCN(Cc2ccc(-n3cc(C(=O)O)cn3)nc2)c2nc3cccc(F)c3s2)cc1.

What is the InChIKey of 1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The InChIKey is JWFXCMOUMQQRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3S/c1-35-20-8-5-17(6-9-20)11-12-31(26-30-22-4-2-3-21(27)24(22)36-26)15-18-7-10-23(28-13-18)32-16-19(14-29-32)25(33)34/h2-10,13-14,16H,11-12,15H2,1H3,(H,33,34).

What are the key properties of 1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 503.56 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 178120756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).