[2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

C20H19N3O3S — CID 7957319

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCN(C(=O)COC(=O)c1csc(NCc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C20H19N3O3S/c1-23(16-10-6-3-7-11-16)18(24)13-26-19(25)17-14-27-20(22-17)21-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,21,22)
InChIKeyBTCDXNQEPGJSPL-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.58
Rot. Bonds7

About [2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

[2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7957319) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID7957319
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCN(C(=O)COC(=O)c1csc(NCc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C20H19N3O3S/c1-23(16-10-6-3-7-11-16)18(24)13-26-19(25)17-14-27-20(22-17)21-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,21,22)
InChIKeyBTCDXNQEPGJSPL-UHFFFAOYSA-N
XLogP3.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 7957319) is [2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is CN(C(=O)COC(=O)c1csc(NCc2ccccc2)n1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is BTCDXNQEPGJSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-23(16-10-6-3-7-11-16)18(24)13-26-19(25)17-14-27-20(22-17)21-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,21,22).
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7957319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).