methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate

C15H16N2O3S — CID 106696789

IUPACmethyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(C)cc2C)sc1C(C)=O
InChIInChI=1S/C15H16N2O3S/c1-8-5-6-11(9(2)7-8)16-15-17-12(14(19)20-4)13(21-15)10(3)18/h5-7H,1-4H3,(H,16,17)
InChIKeyRBCDEGDJTFFANO-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.49
Rot. Bonds4

About methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate (PubChem CID 106696789) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate
PubChem CID106696789
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(C)cc2C)sc1C(C)=O
InChIInChI=1S/C15H16N2O3S/c1-8-5-6-11(9(2)7-8)16-15-17-12(14(19)20-4)13(21-15)10(3)18/h5-7H,1-4H3,(H,16,17)
InChIKeyRBCDEGDJTFFANO-UHFFFAOYSA-N
XLogP3.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-acetyl-2-(3-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696860
methyl 5-acetyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696831
ethyl 2-(2,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526403
5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696739
methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696849
methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696803
methyl 5-acetyl-2-[(6-methyl-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 106697935
methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
CID 106695998
N-(3,5-dimethoxyphenyl)-2-(2,4-dimethylanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 50845444
methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106698059
methyl 5-acetyl-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696667
5-acetyl-2-(2,4,6-trimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696709

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate (CID 106696789) is methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Nc2ccc(C)cc2C)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is RBCDEGDJTFFANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-8-5-6-11(9(2)7-8)16-15-17-12(14(19)20-4)13(21-15)10(3)18/h5-7H,1-4H3,(H,16,17).
What are the key properties of methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).