[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C20H19ClN2O3S — CID 8907407

IUPAC[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCN(Cc1ccc(Cl)cc1)C(=O)COC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C20H19ClN2O3S/c1-23(12-14-6-8-15(21)9-7-14)19(24)13-26-20(25)11-10-18-22-16-4-2-3-5-17(16)27-18/h2-9H,10-13H2,1H3
InChIKeyHEKONVKSKKGXGW-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.08
Rot. Bonds7

About [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 8907407) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID8907407
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCN(Cc1ccc(Cl)cc1)C(=O)COC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C20H19ClN2O3S/c1-23(12-14-6-8-15(21)9-7-14)19(24)13-26-20(25)11-10-18-22-16-4-2-3-5-17(16)27-18/h2-9H,10-13H2,1H3
InChIKeyHEKONVKSKKGXGW-UHFFFAOYSA-N
XLogP4.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate 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-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 8802915
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 9491703
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464203
3-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpropanamide
CID 112792748
3-(1,3-benzothiazol-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 78771008
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2394622
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
tert-butyl 2-[1,3-benzothiazol-2-ylmethyl-[(4-chlorophenyl)methyl]amino]acetate
CID 70684276
5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide
CID 78800940
2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2438132

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 8907407) is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is CN(Cc1ccc(Cl)cc1)C(=O)COC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is HEKONVKSKKGXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-23(12-14-6-8-15(21)9-7-14)19(24)13-26-20(25)11-10-18-22-16-4-2-3-5-17(16)27-18/h2-9H,10-13H2,1H3.
What are the key properties of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 402.90 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 8907407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).