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

C31H27FN2O4S — CID 178120761

IUPAC3-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-5-methoxybenzoic acid
SMILESCOc1ccc(CCN(Cc2ccc(-c3cc(OC)cc(C(=O)O)c3)cc2)c2nc3cccc(F)c3s2)cc1
InChIInChI=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)
InChIKeyRNAVEDFKYBVVSJ-UHFFFAOYSA-N
MW542.63 g/mol
LogP7.07
Rot. Bonds10

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 Name3-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-5-methoxybenzoic acid
PubChem CID178120761
Molecular FormulaC31H27FN2O4S
Molecular Weight542.63 g/mol
Exact Mass542.17
IUPAC Name3-[4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]phenyl]-5-methoxybenzoic acid
SMILESCOc1ccc(CCN(Cc2ccc(-c3cc(OC)cc(C(=O)O)c3)cc2)c2nc3cccc(F)c3s2)cc1
InChIInChI=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)
InChIKeyRNAVEDFKYBVVSJ-UHFFFAOYSA-N
XLogP7.07
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).