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

C15H17N3O3S — CID 8003552

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)nsc2N)cc1C
InChIInChI=1S/C15H17N3O3S/c1-8-4-5-11(6-9(8)2)17-12(19)7-21-15(20)13-10(3)18-22-14(13)16/h4-6H,7,16H2,1-3H3,(H,17,19)
InChIKeyCFJPWHHQHBFGLK-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.45
Rot. Bonds4

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

[2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 8003552) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID8003552
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)nsc2N)cc1C
InChIInChI=1S/C15H17N3O3S/c1-8-4-5-11(6-9(8)2)17-12(19)7-21-15(20)13-10(3)18-22-14(13)16/h4-6H,7,16H2,1-3H3,(H,17,19)
InChIKeyCFJPWHHQHBFGLK-UHFFFAOYSA-N
XLogP2.45
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate (CID 8003552) is [2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c(C)nsc2N)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is CFJPWHHQHBFGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-8-4-5-11(6-9(8)2)17-12(19)7-21-15(20)13-10(3)18-22-14(13)16/h4-6H,7,16H2,1-3H3,(H,17,19).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 8003552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).