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

C14H13ClFNO2S — CID 15481051

IUPACethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)c(CCCl)s1
InChIInChI=1S/C14H13ClFNO2S/c1-2-19-14(18)13-17-12(11(20-13)7-8-15)9-3-5-10(16)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyAQTZXLOUEHVKNI-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.91
Rot. Bonds5

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

ethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate (PubChem CID 15481051) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is ethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate
PubChem CID15481051
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC Nameethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)c(CCCl)s1
InChIInChI=1S/C14H13ClFNO2S/c1-2-19-14(18)13-17-12(11(20-13)7-8-15)9-3-5-10(16)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyAQTZXLOUEHVKNI-UHFFFAOYSA-N
XLogP3.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate (CID 15481051) is ethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2ccc(F)cc2)c(CCCl)s1.
What is the InChIKey of ethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate?
The InChIKey is AQTZXLOUEHVKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c1-2-19-14(18)13-17-12(11(20-13)7-8-15)9-3-5-10(16)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate?
ethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate has a molecular weight of 313.78 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 15481051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).