methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate

C14H12ClF3N2O2S — CID 133429643

IUPACmethyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(CCC(F)(F)F)cc2)nc1Cl
InChIInChI=1S/C14H12ClF3N2O2S/c1-22-12(21)10-11(15)20-13(23-10)19-9-4-2-8(3-5-9)6-7-14(16,17)18/h2-5H,6-7H2,1H3,(H,19,20)
InChIKeyYQIWVCHFUGGDNF-UHFFFAOYSA-N
MW364.78 g/mol
LogP4.82
Rot. Bonds5

About methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate (PubChem CID 133429643) has the molecular formula C14H12ClF3N2O2S and a molecular weight of 364.78 g/mol. Its IUPAC name is methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate
PubChem CID133429643
Molecular FormulaC14H12ClF3N2O2S
Molecular Weight364.78 g/mol
Exact Mass364.03
IUPAC Namemethyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(CCC(F)(F)F)cc2)nc1Cl
InChIInChI=1S/C14H12ClF3N2O2S/c1-22-12(21)10-11(15)20-13(23-10)19-9-4-2-8(3-5-9)6-7-14(16,17)18/h2-5H,6-7H2,1H3,(H,19,20)
InChIKeyYQIWVCHFUGGDNF-UHFFFAOYSA-N
XLogP4.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate (CID 133429643) is methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2ccc(CCC(F)(F)F)cc2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate?
The InChIKey is YQIWVCHFUGGDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2S/c1-22-12(21)10-11(15)20-13(23-10)19-9-4-2-8(3-5-9)6-7-14(16,17)18/h2-5H,6-7H2,1H3,(H,19,20).
What are the key properties of methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate has a molecular weight of 364.78 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133429643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).