[2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

C16H19N3O3S — CID 9327476

IUPAC[2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCCN(C(=O)COC(=O)c1c(C)nsc1NC)c1ccccc1
InChIInChI=1S/C16H19N3O3S/c1-4-19(12-8-6-5-7-9-12)13(20)10-22-16(21)14-11(2)18-23-15(14)17-3/h5-9,17H,4,10H2,1-3H3
InChIKeyBVQGSPOJKFTWFS-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.70
Rot. Bonds6

About [2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

[2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 9327476) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID9327476
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCCN(C(=O)COC(=O)c1c(C)nsc1NC)c1ccccc1
InChIInChI=1S/C16H19N3O3S/c1-4-19(12-8-6-5-7-9-12)13(20)10-22-16(21)14-11(2)18-23-15(14)17-3/h5-9,17H,4,10H2,1-3H3
InChIKeyBVQGSPOJKFTWFS-UHFFFAOYSA-N
XLogP2.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 9327476) is [2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CCN(C(=O)COC(=O)c1c(C)nsc1NC)c1ccccc1.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is BVQGSPOJKFTWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-4-19(12-8-6-5-7-9-12)13(20)10-22-16(21)14-11(2)18-23-15(14)17-3/h5-9,17H,4,10H2,1-3H3.
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
[2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 9327476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).