2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate

C20H20ClN3O3S — CID 157079959

IUPAC2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate
SMILESCN(CCOC(=O)Nc1ccc2ncsc2c1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-24(19(25)9-6-14-4-2-3-5-16(14)21)10-11-27-20(26)23-15-7-8-17-18(12-15)28-13-22-17/h2-5,7-8,12-13H,6,9-11H2,1H3,(H,23,26)
InChIKeyADKPSBRXTYODDR-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.59
Rot. Bonds7

About 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate

2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate (PubChem CID 157079959) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate
PubChem CID157079959
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate
SMILESCN(CCOC(=O)Nc1ccc2ncsc2c1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-24(19(25)9-6-14-4-2-3-5-16(14)21)10-11-27-20(26)23-15-7-8-17-18(12-15)28-13-22-17/h2-5,7-8,12-13H,6,9-11H2,1H3,(H,23,26)
InChIKeyADKPSBRXTYODDR-UHFFFAOYSA-N
XLogP4.59
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate?
The IUPAC name of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate (CID 157079959) is 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate.
What is the SMILES notation for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate?
The canonical SMILES for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate is CN(CCOC(=O)Nc1ccc2ncsc2c1)C(=O)CCc1ccccc1Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate?
The InChIKey is ADKPSBRXTYODDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-24(19(25)9-6-14-4-2-3-5-16(14)21)10-11-27-20(26)23-15-7-8-17-18(12-15)28-13-22-17/h2-5,7-8,12-13H,6,9-11H2,1H3,(H,23,26).
What are the key properties of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate?
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate has a molecular weight of 417.92 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate is sourced from PubChem (CID 157079959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).