methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate

C14H12ClF3N2O3S — CID 133275347

IUPACmethyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ccc(OC)cc2C(F)(F)F)nc1Cl
InChIInChI=1S/C14H12ClF3N2O3S/c1-22-8-4-3-7(9(5-8)14(16,17)18)6-19-13-20-11(15)10(24-13)12(21)23-2/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyMEWUFGMJGPHQOT-UHFFFAOYSA-N
MW380.78 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 133275347) has the molecular formula C14H12ClF3N2O3S and a molecular weight of 380.78 g/mol. Its IUPAC name is methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate
PubChem CID133275347
Molecular FormulaC14H12ClF3N2O3S
Molecular Weight380.78 g/mol
Exact Mass380.02
IUPAC Namemethyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ccc(OC)cc2C(F)(F)F)nc1Cl
InChIInChI=1S/C14H12ClF3N2O3S/c1-22-8-4-3-7(9(5-8)14(16,17)18)6-19-13-20-11(15)10(24-13)12(21)23-2/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyMEWUFGMJGPHQOT-UHFFFAOYSA-N
XLogP4.22
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate (CID 133275347) is methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2ccc(OC)cc2C(F)(F)F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is MEWUFGMJGPHQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O3S/c1-22-8-4-3-7(9(5-8)14(16,17)18)6-19-13-20-11(15)10(24-13)12(21)23-2/h3-5H,6H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 380.78 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133275347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).