2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine

C24H27FN2O3S2 — CID 167476183

IUPAC2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine
SMILESCOc1cc(C(=O)O)c(F)cc1-c1cnc(-c2ccc(C3CCC(C)CC3)cc2)s1.NS
InChIInChI=1S/C24H24FNO3S.H3NS/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)23-26-13-22(30-23)19-11-20(25)18(24(27)28)12-21(19)29-2;1-2/h7-15H,3-6H2,1-2H3,(H,27,28);2H,1H2
InChIKeyHGCHTNBFYOSPHO-UHFFFAOYSA-N
MW474.62 g/mol
LogP6.41
Rot. Bonds5

About 2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine

2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine (PubChem CID 167476183) has the molecular formula C24H27FN2O3S2 and a molecular weight of 474.62 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine
PubChem CID167476183
Molecular FormulaC24H27FN2O3S2
Molecular Weight474.62 g/mol
Exact Mass474.14
IUPAC Name2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine
SMILESCOc1cc(C(=O)O)c(F)cc1-c1cnc(-c2ccc(C3CCC(C)CC3)cc2)s1.NS
InChIInChI=1S/C24H24FNO3S.H3NS/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)23-26-13-22(30-23)19-11-20(25)18(24(27)28)12-21(19)29-2;1-2/h7-15H,3-6H2,1-2H3,(H,27,28);2H,1H2
InChIKeyHGCHTNBFYOSPHO-UHFFFAOYSA-N
XLogP6.41
TPSA85.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine with MolForge

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Related Compounds

4-[2-(4-cyclopentylphenyl)-1,3-benzothiazol-5-yl]-2-fluoro-5-methoxybenzoic acid
CID 167475845
2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid;thiohydroxylamine
CID 167475474
2-fluoro-5-methoxy-4-[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]benzoic acid
CID 167475475
2-fluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144809449
3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475722
2-fluoro-4-(4-phenylcyclohexyl)benzoic acid
CID 18991194
2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 168726330
5-methoxy-2-[4-(4-methylcyclohexyl)phenyl]pyrimidine
CID 54233658
2-fluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;fluoromethane
CID 123561678
2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 145449238
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-[[1-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrazol-3-yl]sulfonylamino]benzoic acid
CID 168726243

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine?
The IUPAC name of 2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine (CID 167476183) is 2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine?
The canonical SMILES for 2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine is COc1cc(C(=O)O)c(F)cc1-c1cnc(-c2ccc(C3CCC(C)CC3)cc2)s1.NS.
What is the InChIKey of 2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine?
The InChIKey is HGCHTNBFYOSPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO3S.H3NS/c1-14-3-5-15(6-4-14)16-7-9-17(10-8-16)23-26-13-22(30-23)19-11-20(25)18(24(27)28)12-21(19)29-2;1-2/h7-15H,3-6H2,1-2H3,(H,27,28);2H,1H2.
What are the key properties of 2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine?
2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine has a molecular weight of 474.62 g/mol, XLogP of 6.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[2-[4-(4-methylcyclohexyl)phenyl]-1,3-thiazol-5-yl]benzoic acid;thiohydroxylamine is sourced from PubChem (CID 167476183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).