methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate

C15H16N2O3S — CID 106696849

IUPACmethyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCc2ccc(C)cc2)sc1C(C)=O
InChIInChI=1S/C15H16N2O3S/c1-9-4-6-11(7-5-9)8-16-15-17-12(14(19)20-3)13(21-15)10(2)18/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeySROCSWAXQUOWLL-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.05
Rot. Bonds5

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

methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 106696849) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID106696849
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCc2ccc(C)cc2)sc1C(C)=O
InChIInChI=1S/C15H16N2O3S/c1-9-4-6-11(7-5-9)8-16-15-17-12(14(19)20-3)13(21-15)10(2)18/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeySROCSWAXQUOWLL-UHFFFAOYSA-N
XLogP3.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-methoxyphenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423142
methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106697343
methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 106697919
methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696757
methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306639
methyl 5-acetyl-2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazole-4-carboxylate
CID 106696783
methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate
CID 106696789
methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
CID 106697022
methyl 5-methyl-2-(thiophen-3-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 115424395
methyl 5-acetyl-2-(3-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696860
ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 107377556
methyl 5-acetyl-2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106697576

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate (CID 106696849) is methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCc2ccc(C)cc2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is SROCSWAXQUOWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-4-6-11(7-5-9)8-16-15-17-12(14(19)20-3)13(21-15)10(2)18/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).