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

C18H12Cl2FNO2S — CID 122476866

IUPACethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Cl)cc2)sc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12Cl2FNO2S/c1-2-24-18(23)15-16(11-5-8-14(21)13(20)9-11)25-17(22-15)10-3-6-12(19)7-4-10/h3-9H,2H2,1H3
InChIKeyGYHCDJONHOCAPN-UHFFFAOYSA-N
MW396.27 g/mol
LogP6.10
Rot. Bonds4

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

ethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 122476866) has the molecular formula C18H12Cl2FNO2S and a molecular weight of 396.27 g/mol. Its IUPAC name is ethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID122476866
Molecular FormulaC18H12Cl2FNO2S
Molecular Weight396.27 g/mol
Exact Mass394.99
IUPAC Nameethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Cl)cc2)sc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12Cl2FNO2S/c1-2-24-18(23)15-16(11-5-8-14(21)13(20)9-11)25-17(22-15)10-3-6-12(19)7-4-10/h3-9H,2H2,1H3
InChIKeyGYHCDJONHOCAPN-UHFFFAOYSA-N
XLogP6.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.27
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 122476866) is ethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(Cl)cc2)sc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GYHCDJONHOCAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FNO2S/c1-2-24-18(23)15-16(11-5-8-14(21)13(20)9-11)25-17(22-15)10-3-6-12(19)7-4-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
ethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 396.27 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122476866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).