ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate

C20H20FNO2S — CID 143667160

IUPACethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate
SMILESCC.COC(=O)c1cc(-c2cncs2)cc(-c2ccc(C)cc2F)c1
InChIInChI=1S/C18H14FNO2S.C2H6/c1-11-3-4-15(16(19)5-11)12-6-13(17-9-20-10-23-17)8-14(7-12)18(21)22-2;1-2/h3-10H,1-2H3;1-2H3
InChIKeyJSXQBQRKPCJDQV-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.74
Rot. Bonds3

About ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate

ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate (PubChem CID 143667160) has the molecular formula C20H20FNO2S and a molecular weight of 357.45 g/mol. Its IUPAC name is ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate.

Molecular Properties

Compound Nameethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate
PubChem CID143667160
Molecular FormulaC20H20FNO2S
Molecular Weight357.45 g/mol
Exact Mass357.12
IUPAC Nameethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate
SMILESCC.COC(=O)c1cc(-c2cncs2)cc(-c2ccc(C)cc2F)c1
InChIInChI=1S/C18H14FNO2S.C2H6/c1-11-3-4-15(16(19)5-11)12-6-13(17-9-20-10-23-17)8-14(7-12)18(21)22-2;1-2/h3-10H,1-2H3;1-2H3
InChIKeyJSXQBQRKPCJDQV-UHFFFAOYSA-N
XLogP5.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate
CID 143667163
methyl 2-fluoro-3-(4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate
CID 141201831
methyl 5-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 71304424
ethyl 5-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate
CID 67338384
methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate
CID 103186373
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
methyl 3-(2-fluoro-5-methylphenyl)benzoate
CID 75488323
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate?
The IUPAC name of ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate (CID 143667160) is ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate.
What is the SMILES notation for ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate?
The canonical SMILES for ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate is CC.COC(=O)c1cc(-c2cncs2)cc(-c2ccc(C)cc2F)c1.
What is the InChIKey of ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate?
The InChIKey is JSXQBQRKPCJDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2S.C2H6/c1-11-3-4-15(16(19)5-11)12-6-13(17-9-20-10-23-17)8-14(7-12)18(21)22-2;1-2/h3-10H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate?
ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate has a molecular weight of 357.45 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate is sourced from PubChem (CID 143667160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).