2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

C26H27FN2O5S2 — CID 168726330

IUPAC2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC4(CCC4)CC3)cc2)n1
InChIInChI=1S/C26H27FN2O5S2/c1-34-22-13-19(25(30)31)20(27)14-21(22)29-36(32,33)23-15-35-24(28-23)18-5-3-16(4-6-18)17-7-11-26(12-8-17)9-2-10-26/h3-6,13-15,17,29H,2,7-12H2,1H3,(H,30,31)
InChIKeyMGMGIBRHKGYCAG-UHFFFAOYSA-N
MW530.64 g/mol
LogP6.28
Rot. Bonds7

About 2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 168726330) has the molecular formula C26H27FN2O5S2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
PubChem CID168726330
Molecular FormulaC26H27FN2O5S2
Molecular Weight530.64 g/mol
Exact Mass530.13
IUPAC Name2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC4(CCC4)CC3)cc2)n1
InChIInChI=1S/C26H27FN2O5S2/c1-34-22-13-19(25(30)31)20(27)14-21(22)29-36(32,33)23-15-35-24(28-23)18-5-3-16(4-6-18)17-7-11-26(12-8-17)9-2-10-26/h3-6,13-15,17,29H,2,7-12H2,1H3,(H,30,31)
InChIKeyMGMGIBRHKGYCAG-UHFFFAOYSA-N
XLogP6.28
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726464
2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476080
4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726427
2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
CID 167476300
4-[[2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726344
4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726443
3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475499
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476058
2-fluoro-4-[[2-[4-[4-(3-iodo-3-bicyclo[3.2.1]octanyl)phenyl]-2-methoxyphenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
CID 167476772
2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 168726537
4-[[2-[4-(4-ethylcyclohexyl)phenyl]-1,3-oxazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 167475507
2-fluoro-4-[[2-[4-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
CID 167475636

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 168726330) is 2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC4(CCC4)CC3)cc2)n1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is MGMGIBRHKGYCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5S2/c1-34-22-13-19(25(30)31)20(27)14-21(22)29-36(32,33)23-15-35-24(28-23)18-5-3-16(4-6-18)17-7-11-26(12-8-17)9-2-10-26/h3-6,13-15,17,29H,2,7-12H2,1H3,(H,30,31).
What are the key properties of 2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 530.64 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 168726330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).