2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C11H8ClF3N2O2S2 — CID 19884574

IUPAC2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1CCOC(=O)c1sc(Cl)nc1C(F)(F)F
InChIInChI=1S/C11H8ClF3N2O2S2/c1-5-6(20-4-16-5)2-3-19-9(18)7-8(11(13,14)15)17-10(12)21-7/h4H,2-3H2,1H3
InChIKeyVAVAOPWJJSYAQC-UHFFFAOYSA-N
MW356.78 g/mol
LogP3.98
Rot. Bonds4

About 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 19884574) has the molecular formula C11H8ClF3N2O2S2 and a molecular weight of 356.78 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID19884574
Molecular FormulaC11H8ClF3N2O2S2
Molecular Weight356.78 g/mol
Exact Mass355.97
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1CCOC(=O)c1sc(Cl)nc1C(F)(F)F
InChIInChI=1S/C11H8ClF3N2O2S2/c1-5-6(20-4-16-5)2-3-19-9(18)7-8(11(13,14)15)17-10(12)21-7/h4H,2-3H2,1H3
InChIKeyVAVAOPWJJSYAQC-UHFFFAOYSA-N
XLogP3.98
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 19884574) is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is Cc1ncsc1CCOC(=O)c1sc(Cl)nc1C(F)(F)F.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is VAVAOPWJJSYAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O2S2/c1-5-6(20-4-16-5)2-3-19-9(18)7-8(11(13,14)15)17-10(12)21-7/h4H,2-3H2,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 356.78 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 19884574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).