ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate

C12H12FNO2S — CID 141260677

IUPACethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1CSC(c2ccc(F)cc2)=N1
InChIInChI=1S/C12H12FNO2S/c1-2-16-12(15)10-7-17-11(14-10)8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3
InChIKeyNNLZINVAHHFQDD-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.25
Rot. Bonds3

About ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate

ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 141260677) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID141260677
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Nameethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1CSC(c2ccc(F)cc2)=N1
InChIInChI=1S/C12H12FNO2S/c1-2-16-12(15)10-7-17-11(14-10)8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3
InChIKeyNNLZINVAHHFQDD-UHFFFAOYSA-N
XLogP2.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7410566
4,5-Dihydro-2-phenylthiazole-4-carboxylic acid
CID 88327
(4S)-2-Phenyl-4,5-dihydro-thiazole-4-carboxylic acid
CID 7410568
methyl (2R)-2-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoate
CID 153523783
Methyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 12318800
4-(2-methylsulfanylethyl)-2-phenyl-4H-1,3-thiazol-5-one
CID 11010427
ethyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 11470364
Tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 11579810
Ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate
CID 11806671
Ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 155807484
Ethyl 2-[2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 155807650
Ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 155813739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 141260677) is ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate is CCOC(=O)C1CSC(c2ccc(F)cc2)=N1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is NNLZINVAHHFQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-2-16-12(15)10-7-17-11(14-10)8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 141260677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).