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

C13H12ClFN2O2S — CID 80570146

IUPACmethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ccc(F)c(Cl)c2)nc1C
InChIInChI=1S/C13H12ClFN2O2S/c1-7-11(12(18)19-2)20-13(17-7)16-6-8-3-4-10(15)9(14)5-8/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyDDTJALAWIJFFQW-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.64
Rot. Bonds4

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

methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 80570146) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID80570146
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Namemethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ccc(F)c(Cl)c2)nc1C
InChIInChI=1S/C13H12ClFN2O2S/c1-7-11(12(18)19-2)20-13(17-7)16-6-8-3-4-10(15)9(14)5-8/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyDDTJALAWIJFFQW-UHFFFAOYSA-N
XLogP3.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-2-[(6-methyl-3-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
CID 80569959
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3582528
methyl 2-[2-(2-fluorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80569591
methyl 4-chloro-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60823390
methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
methyl 2-[(3-ethylthiophen-2-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570811
1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4816637
methyl 4-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]-1,3-thiazole-5-carboxylate
CID 138012760
methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370605
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64623499
benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 21008666
methyl 2-(2-chloroanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916398

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 80570146) is methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2ccc(F)c(Cl)c2)nc1C.
What is the InChIKey of methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DDTJALAWIJFFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c1-7-11(12(18)19-2)20-13(17-7)16-6-8-3-4-10(15)9(14)5-8/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 314.77 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80570146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).