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

C31H27FN2O4S — CID 178120761

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

3-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-5-methoxybenzoic acid (PubChem CID 178120761) has the molecular formula C31H27FN2O4S and a molecular weight of 542.63 g/mol. Its IUPAC name is 3-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-5-methoxybenzoic acid
• PubChem CID: 178120761
• Molecular Formula: C31H27FN2O4S
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.17
• IUPAC Name: 3-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-5-methoxybenzoic acid
• SMILES: COc1ccc(CCN(Cc2ccc(-c3cc(OC)cc(C(=O)O)c3)cc2)c2nc3cccc(F)c3s2)cc1
• InChI: InChI=1S/C31H27FN2O4S/c1-37-25-12-8-20(9-13-25)14-15-34(31-33-28-5-3-4-27(32)29(28)39-31)19-21-6-10-22(11-7-21)23-16-24(30(35)36)18-26(17-23)38-2/h3-13,16-18H,14-15,19H2,1-2H3,(H,35,36)
• InChIKey: RNAVEDFKYBVVSJ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-5-methoxybenzoic acid (CID 178120761) is 3-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-5-methoxybenzoic acid.

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

The canonical SMILES for 3-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-5-methoxybenzoic acid is COc1ccc(CCN(Cc2ccc(-c3cc(OC)cc(C(=O)O)c3)cc2)c2nc3cccc(F)c3s2)cc1.

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

The InChIKey is RNAVEDFKYBVVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O4S/c1-37-25-12-8-20(9-13-25)14-15-34(31-33-28-5-3-4-27(32)29(28)39-31)19-21-6-10-22(11-7-21)23-16-24(30(35)36)18-26(17-23)38-2/h3-13,16-18H,14-15,19H2,1-2H3,(H,35,36).

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

3-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-5-methoxybenzoic acid has a molecular weight of 542.63 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 178120761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).