2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole

C15H12ClNS — CID 79142998

IUPAC2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(C(Cl)c3ccccc3)sc2c1
InChIInChI=1S/C15H12ClNS/c1-10-7-8-12-13(9-10)18-15(17-12)14(16)11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyTYUQSNSTDICDLC-UHFFFAOYSA-N
MW273.79 g/mol
LogP4.93
Rot. Bonds2

About 2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole

2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole (PubChem CID 79142998) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole
PubChem CID79142998
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(C(Cl)c3ccccc3)sc2c1
InChIInChI=1S/C15H12ClNS/c1-10-7-8-12-13(9-10)18-15(17-12)14(16)11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyTYUQSNSTDICDLC-UHFFFAOYSA-N
XLogP4.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole
CID 79528975
(5-methyl-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 43305034
6-methyl-N-(1-phenylethyl)-1,3-benzothiazol-2-amine
CID 78908879
2-chloro-6-methyl-1,3-benzothiazole
CID 2049866
6-methyl-2-phenoxy-1,3-benzothiazole
CID 44549864
N-[1-(6-methyl-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
CID 79872914
(6-methyl-1,3-benzothiazol-2-yl)-phenylmethanone
CID 83393015
2-fluoro-6-methyl-1,3-benzothiazole
CID 23270279
2-iodo-6-methyl-1,3-benzothiazole
CID 90078540
6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine
CID 79126739
(1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol
CID 58665946
1-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropan-2-one
CID 159883027

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole (CID 79142998) is 2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole is Cc1ccc2nc(C(Cl)c3ccccc3)sc2c1.
What is the InChIKey of 2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole?
The InChIKey is TYUQSNSTDICDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c1-10-7-8-12-13(9-10)18-15(17-12)14(16)11-5-3-2-4-6-11/h2-9,14H,1H3.
What are the key properties of 2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole?
2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole has a molecular weight of 273.79 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 79142998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).