2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate

C20H18Cl3N3O3S — CID 147480283

IUPAC2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate
SMILESCN(CCOC(=O)Nc1nc2cc(Cl)c(Cl)cc2s1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C20H18Cl3N3O3S/c1-26(18(27)7-6-12-4-2-3-5-13(12)21)8-9-29-20(28)25-19-24-16-10-14(22)15(23)11-17(16)30-19/h2-5,10-11H,6-9H2,1H3,(H,24,25,28)
InChIKeyFDMRRZYUFVQAAH-UHFFFAOYSA-N
MW486.81 g/mol
LogP5.90
Rot. Bonds7

About 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate

2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate (PubChem CID 147480283) has the molecular formula C20H18Cl3N3O3S and a molecular weight of 486.81 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate
PubChem CID147480283
Molecular FormulaC20H18Cl3N3O3S
Molecular Weight486.81 g/mol
Exact Mass485.01
IUPAC Name2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate
SMILESCN(CCOC(=O)Nc1nc2cc(Cl)c(Cl)cc2s1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C20H18Cl3N3O3S/c1-26(18(27)7-6-12-4-2-3-5-13(12)21)8-9-29-20(28)25-19-24-16-10-14(22)15(23)11-17(16)30-19/h2-5,10-11H,6-9H2,1H3,(H,24,25,28)
InChIKeyFDMRRZYUFVQAAH-UHFFFAOYSA-N
XLogP5.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.81
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate with MolForge

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Related Compounds

2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate
CID 162044498
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate
CID 153095472
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate
CID 157079959
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate
CID 159645428
2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate
CID 87653952
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741
3-(2-chlorophenyl)-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 77080685
3-(2-chlorophenyl)-N-(3-hydroxybutyl)-N-methylpropanamide
CID 115673311
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-hydrazinylacetamide
CID 15403567
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2-dimethyl-3,3-diphenylpropanamide
CID 59232733
2-[1,3-benzothiazol-2-ylcarbamoyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide
CID 30260232

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate (CID 147480283) is 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate is CN(CCOC(=O)Nc1nc2cc(Cl)c(Cl)cc2s1)C(=O)CCc1ccccc1Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is FDMRRZYUFVQAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O3S/c1-26(18(27)7-6-12-4-2-3-5-13(12)21)8-9-29-20(28)25-19-24-16-10-14(22)15(23)11-17(16)30-19/h2-5,10-11H,6-9H2,1H3,(H,24,25,28).
What are the key properties of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate?
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 486.81 g/mol, XLogP of 5.90, 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-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 147480283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).