N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide

C12H13ClN2OS — CID 43346972

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CCCl
InChIInChI=1S/C12H13ClN2OS/c1-15(12(16)6-7-13)8-11-14-9-4-2-3-5-10(9)17-11/h2-5H,6-8H2,1H3
InChIKeyJALDPKMXCVFIED-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.88
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide

N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide (PubChem CID 43346972) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
PubChem CID43346972
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CCCl
InChIInChI=1S/C12H13ClN2OS/c1-15(12(16)6-7-13)8-11-14-9-4-2-3-5-10(9)17-11/h2-5H,6-8H2,1H3
InChIKeyJALDPKMXCVFIED-UHFFFAOYSA-N
XLogP2.88
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 9372601
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-phenylphenyl)acetamide
CID 26419053
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 78810702
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 7670189
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 8802915
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
CID 31734194
N-(1,3-benzothiazol-2-ylmethyl)-4-(2,5-dioxoimidazolidin-1-yl)-N-methylbutanamide
CID 9393075

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide (CID 43346972) is N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide is CN(Cc1nc2ccccc2s1)C(=O)CCCl.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide?
The InChIKey is JALDPKMXCVFIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-15(12(16)6-7-13)8-11-14-9-4-2-3-5-10(9)17-11/h2-5H,6-8H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide has a molecular weight of 268.77 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide is sourced from PubChem (CID 43346972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).