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

C12H9ClFNO2S — CID 59291414

IUPACethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1-c1cc(Cl)ccc1F
InChIInChI=1S/C12H9ClFNO2S/c1-2-17-12(16)10-11(18-6-15-10)8-5-7(13)3-4-9(8)14/h3-6H,2H2,1H3
InChIKeyOOWZIZTXMPRBFM-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.78
Rot. Bonds3

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

ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 59291414) has the molecular formula C12H9ClFNO2S and a molecular weight of 285.73 g/mol. Its IUPAC name is ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID59291414
Molecular FormulaC12H9ClFNO2S
Molecular Weight285.73 g/mol
Exact Mass285.00
IUPAC Nameethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1-c1cc(Cl)ccc1F
InChIInChI=1S/C12H9ClFNO2S/c1-2-17-12(16)10-11(18-6-15-10)8-5-7(13)3-4-9(8)14/h3-6H,2H2,1H3
InChIKeyOOWZIZTXMPRBFM-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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Related Compounds

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ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 59291414) is ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1-c1cc(Cl)ccc1F.
What is the InChIKey of ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is OOWZIZTXMPRBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2S/c1-2-17-12(16)10-11(18-6-15-10)8-5-7(13)3-4-9(8)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-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 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59291414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).