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

C12H9ClFNO2S — CID 61385370

IUPACethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)cs1
InChIInChI=1S/C12H9ClFNO2S/c1-2-17-12(16)11-15-10(6-18-11)7-3-4-9(14)8(13)5-7/h3-6H,2H2,1H3
InChIKeyVBEFBKSQCPEGJI-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.78
Rot. Bonds3

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

ethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate (PubChem CID 61385370) has the molecular formula C12H9ClFNO2S and a molecular weight of 285.73 g/mol. Its IUPAC name is ethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate
PubChem CID61385370
Molecular FormulaC12H9ClFNO2S
Molecular Weight285.73 g/mol
Exact Mass285.00
IUPAC Nameethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)cs1
InChIInChI=1S/C12H9ClFNO2S/c1-2-17-12(16)11-15-10(6-18-11)7-3-4-9(14)8(13)5-7/h3-6H,2H2,1H3
InChIKeyVBEFBKSQCPEGJI-UHFFFAOYSA-N
XLogP3.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate (CID 61385370) is ethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2ccc(F)c(Cl)c2)cs1.
What is the InChIKey of ethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate?
The InChIKey is VBEFBKSQCPEGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2S/c1-2-17-12(16)11-15-10(6-18-11)7-3-4-9(14)8(13)5-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate has a molecular weight of 285.73 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 61385370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).