N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide

C15H11BrN2OS — CID 102850815

IUPACN-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(CBr)cc1
InChIInChI=1S/C15H11BrN2OS/c16-9-10-5-7-11(8-6-10)14(19)18-15-17-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18,19)
InChIKeyIAGPJBDNMOINBZ-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.44
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide

N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide (PubChem CID 102850815) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
PubChem CID102850815
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(CBr)cc1
InChIInChI=1S/C15H11BrN2OS/c16-9-10-5-7-11(8-6-10)14(19)18-15-17-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18,19)
InChIKeyIAGPJBDNMOINBZ-UHFFFAOYSA-N
XLogP4.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.44
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-(1,3-benzothiazol-2-yl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 35848386
N-(1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46508382
3,5-diacetamido-N-(1,3-benzothiazol-2-yl)benzamide
CID 35997967
N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
CID 8882679
N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 8701123
N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
CID 43156362
N-(1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 833754
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
3,5-diamino-N-(1,3-benzothiazol-2-yl)benzamide
CID 61092934
N-(1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 2983645
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1248679
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide (CID 102850815) is N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide is O=C(Nc1nc2ccccc2s1)c1ccc(CBr)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide?
The InChIKey is IAGPJBDNMOINBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2OS/c16-9-10-5-7-11(8-6-10)14(19)18-15-17-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18,19).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide has a molecular weight of 347.24 g/mol, XLogP of 4.44, 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)-4-(bromomethyl)benzamide is sourced from PubChem (CID 102850815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).