methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate

C12H10F2N2O2S — CID 115424235

IUPACmethyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCc2ccc(F)cc2F)n1
InChIInChI=1S/C12H10F2N2O2S/c1-18-11(17)10-6-19-12(16-10)15-5-7-2-3-8(13)4-9(7)14/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyMXXAFHGWBJLXAW-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate

methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 115424235) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID115424235
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Namemethyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCc2ccc(F)cc2F)n1
InChIInChI=1S/C12H10F2N2O2S/c1-18-11(17)10-6-19-12(16-10)15-5-7-2-3-8(13)4-9(7)14/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyMXXAFHGWBJLXAW-UHFFFAOYSA-N
XLogP2.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(2,4-difluorophenyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487284
methyl 4-[(2,4-difluorophenyl)methylamino]pyridine-2-carboxylate
CID 66285458
methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate
CID 89350854
methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423227
methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate
CID 66285457
methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 115423892
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
methyl 2-(3,5-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423273
methyl 2-(pyridazin-3-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 106898099
methyl 2-(2,6-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 113306686
methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 113306846
methyl 2-(2,2-dimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 103466455

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate (CID 115424235) is methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NCc2ccc(F)cc2F)n1.
What is the InChIKey of methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is MXXAFHGWBJLXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c1-18-11(17)10-6-19-12(16-10)15-5-7-2-3-8(13)4-9(7)14/h2-4,6H,5H2,1H3,(H,15,16).
What are the key properties of methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate?
methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 284.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115424235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).