methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate

C12H12N2O2S2 — CID 103199613

IUPACmethyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2SC)sc1N
InChIInChI=1S/C12H12N2O2S2/c1-16-12(15)9-10(13)18-11(14-9)7-5-3-4-6-8(7)17-2/h3-6H,13H2,1-2H3
InChIKeyQTALEHPIQZSDOM-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.90
Rot. Bonds3

About methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate

methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 103199613) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID103199613
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Namemethyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2SC)sc1N
InChIInChI=1S/C12H12N2O2S2/c1-16-12(15)9-10(13)18-11(14-9)7-5-3-4-6-8(7)17-2/h3-6H,13H2,1-2H3
InChIKeyQTALEHPIQZSDOM-UHFFFAOYSA-N
XLogP2.90
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-2-(2-chloro-3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 103199605
methyl 5-amino-2-(2,4-difluoro-5-methylphenyl)-1,3-thiazole-4-carboxylate
CID 103199677
methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 103199725
methyl 5-amino-2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 103199710
methyl 2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422946
methyl 5-amino-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 103199790
methyl 5-amino-2-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 103199671
methyl 5-amino-2-(4-chloro-3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 103199703
methyl 5-amino-2-(3-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxylate
CID 103199640
methyl 5-amino-2-bromo-1,3-thiazole-4-carboxylate
CID 74890602
methyl 5-amino-2-(4,5-dimethylthiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 103199632
methyl 2-amino-5-(2-methylphenyl)-1,3-thiazole-4-carboxylate
CID 53271136

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate (CID 103199613) is methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ccccc2SC)sc1N.
What is the InChIKey of methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is QTALEHPIQZSDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-16-12(15)9-10(13)18-11(14-9)7-5-3-4-6-8(7)17-2/h3-6H,13H2,1-2H3.
What are the key properties of methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate?
methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(2-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 103199613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).