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

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

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Related Compounds

US12384753, Example 749
CID 167475320
US12384753, Example 511
CID 167475323
US12384753, Example 551
CID 167475332
US12384753, Example 712
CID 167475364
US12384753, Example 786
CID 167475373
US12384753, Example 715
CID 167475376
US12384753, Example 602
CID 167475384
US12384753, Example 573
CID 167475387
US12384753, Example 527
CID 167475426
US12384753, Example 813
CID 167475428
US12384753, Example 540
CID 167475429
US12384753, Example 594
CID 167475430

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).