N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide

C15H11ClN2OS — CID 43156362

IUPACN-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1cccc(CCl)c1
InChIInChI=1S/C15H11ClN2OS/c16-9-10-4-3-5-11(8-10)14(19)18-15-17-12-6-1-2-7-13(12)20-15/h1-8H,9H2,(H,17,18,19)
InChIKeySYNTXCQUQILDBR-UHFFFAOYSA-N
MW302.79 g/mol
LogP4.29
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide

N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide (PubChem CID 43156362) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
PubChem CID43156362
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1cccc(CCl)c1
InChIInChI=1S/C15H11ClN2OS/c16-9-10-4-3-5-11(8-10)14(19)18-15-17-12-6-1-2-7-13(12)20-15/h1-8H,9H2,(H,17,18,19)
InChIKeySYNTXCQUQILDBR-UHFFFAOYSA-N
XLogP4.29
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 54.29
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-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
CID 43156338
N-(1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 2983645
N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide
CID 7578996
N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 65028278
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
3,5-diamino-N-(1,3-benzothiazol-2-yl)benzamide
CID 61092934
N-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-5-bromofuran-2-carboxamide
CID 52644872
3,5-diacetamido-N-(1,3-benzothiazol-2-yl)benzamide
CID 35997967
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylmethoxybenzamide
CID 4505668
6-(1,3-benzothiazol-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 43558353

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide (CID 43156362) is N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide is O=C(Nc1nc2ccccc2s1)c1cccc(CCl)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide?
The InChIKey is SYNTXCQUQILDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c16-9-10-4-3-5-11(8-10)14(19)18-15-17-12-6-1-2-7-13(12)20-15/h1-8H,9H2,(H,17,18,19).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide has a molecular weight of 302.79 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide is sourced from PubChem (CID 43156362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).