[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C16H18N2O3S — CID 4884027

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)s1
InChIInChI=1S/C16H18N2O3S/c1-9-5-6-13(7-10(9)2)18-14(19)8-21-16(20)15-11(3)17-12(4)22-15/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyNQDVPCKFGOUKBD-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.17
Rot. Bonds4

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 4884027) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID4884027
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)s1
InChIInChI=1S/C16H18N2O3S/c1-9-5-6-13(7-10(9)2)18-14(19)8-21-16(20)15-11(3)17-12(4)22-15/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyNQDVPCKFGOUKBD-UHFFFAOYSA-N
XLogP3.17
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 4884027) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)s1.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is NQDVPCKFGOUKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-9-5-6-13(7-10(9)2)18-14(19)8-21-16(20)15-11(3)17-12(4)22-15/h5-7H,8H2,1-4H3,(H,18,19).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4884027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).