ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate

C13H12FNO2S — CID 121301954

IUPACethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(Cc2ccc(F)cc2)cs1
InChIInChI=1S/C13H12FNO2S/c1-2-17-13(16)12-15-11(8-18-12)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyLWNXGWMAVSADBM-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.05
Rot. Bonds4

About ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate

ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate (PubChem CID 121301954) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate
PubChem CID121301954
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Nameethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(Cc2ccc(F)cc2)cs1
InChIInChI=1S/C13H12FNO2S/c1-2-17-13(16)12-15-11(8-18-12)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyLWNXGWMAVSADBM-UHFFFAOYSA-N
XLogP3.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate (CID 121301954) is ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(Cc2ccc(F)cc2)cs1.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is LWNXGWMAVSADBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-2-17-13(16)12-15-11(8-18-12)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 121301954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).