3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide

C11H11ClN2OS — CID 12646557

IUPAC3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cccc2sc(NC(=O)CCCl)nc12
InChIInChI=1S/C11H11ClN2OS/c1-7-3-2-4-8-10(7)14-11(16-8)13-9(15)5-6-12/h2-4H,5-6H2,1H3,(H,13,14,15)
InChIKeyZDKGEYJTZMZHEM-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.17
Rot. Bonds3

About 3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide

3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 12646557) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID12646557
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cccc2sc(NC(=O)CCCl)nc12
InChIInChI=1S/C11H11ClN2OS/c1-7-3-2-4-8-10(7)14-11(16-8)13-9(15)5-6-12/h2-4H,5-6H2,1H3,(H,13,14,15)
InChIKeyZDKGEYJTZMZHEM-UHFFFAOYSA-N
XLogP3.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)octanamide
CID 42733003
2-(2,6-dichlorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4042100
3-[butyl(methyl)amino]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 108795390
4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 19218842
3-(6-chloroindazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 75538332
2-(4-fluorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2640845
2-cyclohexyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 43952212
N-(4-methyl-1,3-benzothiazol-2-yl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 51250959
N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 7193256
2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2218666
3-indolo[3,2-b]quinoxalin-6-yl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 108794823
4-(2-methoxy-5-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxobutanamide
CID 108796089

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide (CID 12646557) is 3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide is Cc1cccc2sc(NC(=O)CCCl)nc12.
What is the InChIKey of 3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is ZDKGEYJTZMZHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-7-3-2-4-8-10(7)14-11(16-8)13-9(15)5-6-12/h2-4H,5-6H2,1H3,(H,13,14,15).
What are the key properties of 3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 254.74 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 12646557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).