4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

C25H24F2N2O5S2 — CID 168726443

IUPAC4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3=CCC(C)(C)CC3)cc2F)n1
InChIInChI=1S/C25H24F2N2O5S2/c1-25(2)8-6-14(7-9-25)15-4-5-16(18(26)10-15)23-28-22(13-35-23)36(32,33)29-20-12-19(27)17(24(30)31)11-21(20)34-3/h4-6,10-13,29H,7-9H2,1-3H3,(H,30,31)
InChIKeyGMPMRIAQDZCGQE-UHFFFAOYSA-N
MW534.61 g/mol
LogP6.19
Rot. Bonds7

About 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 168726443) has the molecular formula C25H24F2N2O5S2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
PubChem CID168726443
Molecular FormulaC25H24F2N2O5S2
Molecular Weight534.61 g/mol
Exact Mass534.11
IUPAC Name4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3=CCC(C)(C)CC3)cc2F)n1
InChIInChI=1S/C25H24F2N2O5S2/c1-25(2)8-6-14(7-9-25)15-4-5-16(18(26)10-15)23-28-22(13-35-23)36(32,33)29-20-12-19(27)17(24(30)31)11-21(20)34-3/h4-6,10-13,29H,7-9H2,1-3H3,(H,30,31)
InChIKeyGMPMRIAQDZCGQE-UHFFFAOYSA-N
XLogP6.19
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726427
4-[[2-[2-(difluoromethyl)-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1,3-thiazol-4-yl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid
CID 167475801
2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 168726330
2-fluoro-5-methoxy-4-[[2-(4-thiophen-2-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476080
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
4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476801
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
2-fluoro-4-[[2-(4-isoquinolin-6-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-5-methoxybenzoic acid
CID 167476300
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
4-[[2-[3-ethoxy-2-fluoro-4-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 167476122
2-fluoro-5-methoxy-4-[[2-[2-(4-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 168726537
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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 168726443) is 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3=CCC(C)(C)CC3)cc2F)n1.
What is the InChIKey of 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The InChIKey is GMPMRIAQDZCGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O5S2/c1-25(2)8-6-14(7-9-25)15-4-5-16(18(26)10-15)23-28-22(13-35-23)36(32,33)29-20-12-19(27)17(24(30)31)11-21(20)34-3/h4-6,10-13,29H,7-9H2,1-3H3,(H,30,31).
What are the key properties of 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 534.61 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4,4-dimethylcyclohexen-1-yl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 168726443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).