[2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C20H17N3O3S2 — CID 7805275

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccccc2CSC2=NCCS2)c1
InChIInChI=1S/C20H17N3O3S2/c21-11-14-4-3-6-16(10-14)23-18(24)12-26-19(25)17-7-2-1-5-15(17)13-28-20-22-8-9-27-20/h1-7,10H,8-9,12-13H2,(H,23,24)
InChIKeyFGLTYKOCDRXVFV-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.69
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

[2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7805275) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID7805275
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccccc2CSC2=NCCS2)c1
InChIInChI=1S/C20H17N3O3S2/c21-11-14-4-3-6-16(10-14)23-18(24)12-26-19(25)17-7-2-1-5-15(17)13-28-20-22-8-9-27-20/h1-7,10H,8-9,12-13H2,(H,23,24)
InChIKeyFGLTYKOCDRXVFV-UHFFFAOYSA-N
XLogP3.69
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805297
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 41122374
[2-(carbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805207
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805172
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805161
[2-(3-fluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8676588
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805239
[2-(3-cyanoanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877942
N-(3-bromophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 8713840
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 11916478
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 55310090

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 7805275) is [2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is N#Cc1cccc(NC(=O)COC(=O)c2ccccc2CSC2=NCCS2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is FGLTYKOCDRXVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c21-11-14-4-3-6-16(10-14)23-18(24)12-26-19(25)17-7-2-1-5-15(17)13-28-20-22-8-9-27-20/h1-7,10H,8-9,12-13H2,(H,23,24).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 411.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7805275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).