4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid

C26H22F4N2O3S — CID 138607127

About 4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid

4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid (PubChem CID 138607127) has the molecular formula C26H22F4N2O3S and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid
• PubChem CID: 138607127
• Molecular Formula: C26H22F4N2O3S
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.13
• IUPAC Name: 4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid
• SMILES: COc1ccc(CCN(c2nc3ccc(C(F)(F)F)c(F)c3s2)C(C)c2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C26H22F4N2O3S/c1-15(17-5-7-18(8-6-17)24(33)34)32(14-13-16-3-9-19(35-2)10-4-16)25-31-21-12-11-20(26(28,29)30)22(27)23(21)36-25/h3-12,15H,13-14H2,1-2H3,(H,33,34)
• InChIKey: STCQGZMWEPQFNI-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid (CID 138607127) is 4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid is COc1ccc(CCN(c2nc3ccc(C(F)(F)F)c(F)c3s2)C(C)c2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid?

The InChIKey is STCQGZMWEPQFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O3S/c1-15(17-5-7-18(8-6-17)24(33)34)32(14-13-16-3-9-19(35-2)10-4-16)25-31-21-12-11-20(26(28,29)30)22(27)23(21)36-25/h3-12,15H,13-14H2,1-2H3,(H,33,34).

What are the key properties of 4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid?

4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid has a molecular weight of 518.53 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[7-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138607127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).