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

C13H11ClF2N2O3S — CID 49430307

IUPACmethyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2cccc(OC(F)F)c2)nc1Cl
InChIInChI=1S/C13H11ClF2N2O3S/c1-20-11(19)9-10(14)18-13(22-9)17-6-7-3-2-4-8(5-7)21-12(15)16/h2-5,12H,6H2,1H3,(H,17,18)
InChIKeyDUQVCKONYJWKRC-UHFFFAOYSA-N
MW348.76 g/mol
LogP3.80
Rot. Bonds6

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

methyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 49430307) has the molecular formula C13H11ClF2N2O3S and a molecular weight of 348.76 g/mol. Its IUPAC name is methyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate
PubChem CID49430307
Molecular FormulaC13H11ClF2N2O3S
Molecular Weight348.76 g/mol
Exact Mass348.01
IUPAC Namemethyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2cccc(OC(F)F)c2)nc1Cl
InChIInChI=1S/C13H11ClF2N2O3S/c1-20-11(19)9-10(14)18-13(22-9)17-6-7-3-2-4-8(5-7)21-12(15)16/h2-5,12H,6H2,1H3,(H,17,18)
InChIKeyDUQVCKONYJWKRC-UHFFFAOYSA-N
XLogP3.80
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.80
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-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate (CID 49430307) is methyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2cccc(OC(F)F)c2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is DUQVCKONYJWKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O3S/c1-20-11(19)9-10(14)18-13(22-9)17-6-7-3-2-4-8(5-7)21-12(15)16/h2-5,12H,6H2,1H3,(H,17,18).
What are the key properties of methyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 348.76 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[3-(difluoromethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 49430307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).