ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate

C13H12FNO3S — CID 134999505

IUPACethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(C2=NC(=O)C(C)S2)cc1F
InChIInChI=1S/C13H12FNO3S/c1-3-18-13(17)9-5-4-8(6-10(9)14)12-15-11(16)7(2)19-12/h4-7H,3H2,1-2H3
InChIKeyNIGMYJHOIKEPRB-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.41
Rot. Bonds3

About ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate

ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate (PubChem CID 134999505) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate
PubChem CID134999505
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Nameethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(C2=NC(=O)C(C)S2)cc1F
InChIInChI=1S/C13H12FNO3S/c1-3-18-13(17)9-5-4-8(6-10(9)14)12-15-11(16)7(2)19-12/h4-7H,3H2,1-2H3
InChIKeyNIGMYJHOIKEPRB-UHFFFAOYSA-N
XLogP2.41
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoate
CID 591202
Ethyl 4-((2-imino-4-oxothiazolidin-5-yl)methyl)benzoate
CID 4546712
(Z)-methyl 4-((4-oxo-2-(p-tolyl)thiazol-5(4H)-ylidene)methyl)benzoate
CID 2253173
Ethyl 4-(trifluoromethylsulfanylmethyl)benzoate
CID 9903383
Propyl 4-(trifluoromethylsulfanylmethyl)benzoate
CID 9925617
Methyl 2-fluoro-4-(methylsulfanylmethyl)benzoate
CID 17875360
Ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate
CID 56929711
ethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate
CID 69024289
methyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate
CID 69024509
4-[4-(2-Butoxyethoxy)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-2-fluorobenzoic acid
CID 70993728
Methyl 2-fluoro-4-(2-hydroxyethylsulfanylmethyl)benzoate
CID 103749406
Methyl 4-(trifluoromethyl)-3-(4,5-dihydro-4-hydroxy-4-methylthiazol-2-yl)benzoate
CID 118392372

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate?
The IUPAC name of ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate (CID 134999505) is ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate?
The canonical SMILES for ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate is CCOC(=O)c1ccc(C2=NC(=O)C(C)S2)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate?
The InChIKey is NIGMYJHOIKEPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-3-18-13(17)9-5-4-8(6-10(9)14)12-15-11(16)7(2)19-12/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate?
ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate has a molecular weight of 281.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate is sourced from PubChem (CID 134999505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).