2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid

C26H18FN3O5S2 — CID 167476300

IUPAC2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(-c3ccc4cnccc4c3)cc2)n1
InChIInChI=1S/C26H18FN3O5S2/c1-35-23-11-20(26(31)32)21(27)12-22(23)30-37(33,34)24-14-36-25(29-24)16-4-2-15(3-5-16)17-6-7-19-13-28-9-8-18(19)10-17/h2-14,30H,1H3,(H,31,32)
InChIKeyVFXDKQFSTICXQG-UHFFFAOYSA-N
MW535.58 g/mol
LogP5.67
Rot. Bonds7

About 2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid

2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid (PubChem CID 167476300) has the molecular formula C26H18FN3O5S2 and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
PubChem CID167476300
Molecular FormulaC26H18FN3O5S2
Molecular Weight535.58 g/mol
Exact Mass535.07
IUPAC Name2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(-c3ccc4cnccc4c3)cc2)n1
InChIInChI=1S/C26H18FN3O5S2/c1-35-23-11-20(26(31)32)21(27)12-22(23)30-37(33,34)24-14-36-25(29-24)16-4-2-15(3-5-16)17-6-7-19-13-28-9-8-18(19)10-17/h2-14,30H,1H3,(H,31,32)
InChIKeyVFXDKQFSTICXQG-UHFFFAOYSA-N
XLogP5.67
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
The IUPAC name of 2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid (CID 167476300) is 2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
The canonical SMILES for 2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(-c3ccc4cnccc4c3)cc2)n1.
What is the InChIKey of 2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
The InChIKey is VFXDKQFSTICXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O5S2/c1-35-23-11-20(26(31)32)21(27)12-22(23)30-37(33,34)24-14-36-25(29-24)16-4-2-15(3-5-16)17-6-7-19-13-28-9-8-18(19)10-17/h2-14,30H,1H3,(H,31,32).
What are the key properties of 2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid?
2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid has a molecular weight of 535.58 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid is sourced from PubChem (CID 167476300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).