N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide

C15H10Cl2N2OS — CID 43156338

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cccc(CCl)c1
InChIInChI=1S/C15H10Cl2N2OS/c16-8-9-2-1-3-10(6-9)14(20)19-15-18-12-5-4-11(17)7-13(12)21-15/h1-7H,8H2,(H,18,19,20)
InChIKeyHBJNFHYACSTOOU-UHFFFAOYSA-N
MW337.23 g/mol
LogP4.94
Rot. Bonds3

About N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide (PubChem CID 43156338) has the molecular formula C15H10Cl2N2OS and a molecular weight of 337.23 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
PubChem CID43156338
Molecular FormulaC15H10Cl2N2OS
Molecular Weight337.23 g/mol
Exact Mass335.99
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cccc(CCl)c1
InChIInChI=1S/C15H10Cl2N2OS/c16-8-9-2-1-3-10(6-9)14(20)19-15-18-12-5-4-11(17)7-13(12)21-15/h1-7H,8H2,(H,18,19,20)
InChIKeyHBJNFHYACSTOOU-UHFFFAOYSA-N
XLogP4.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 54.94
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)-3-(chloromethyl)benzamide
CID 43156362
N-(6-chloro-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3606712
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylmethoxybenzamide
CID 4505668
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-phenylethoxy)benzamide
CID 54783416
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-methylpropoxy)benzamide
CID 4505881
N-(6-chloro-1,3-benzothiazol-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 5136272
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
3,5-diamino-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 61091396
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 43436936
N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107020053
2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 108739147

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide (CID 43156338) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide is O=C(Nc1nc2ccc(Cl)cc2s1)c1cccc(CCl)c1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide?
The InChIKey is HBJNFHYACSTOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2OS/c16-8-9-2-1-3-10(6-9)14(20)19-15-18-12-5-4-11(17)7-13(12)21-15/h1-7H,8H2,(H,18,19,20).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide has a molecular weight of 337.23 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide is sourced from PubChem (CID 43156338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).