2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole

C15H12ClNOS — CID 79518402

IUPAC2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cccc(CCl)c3)sc2c1
InChIInChI=1S/C15H12ClNOS/c1-18-12-5-6-13-14(8-12)19-15(17-13)11-4-2-3-10(7-11)9-16/h2-8H,9H2,1H3
InChIKeyVNGUETPROXVYMT-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.71
Rot. Bonds3

About 2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole

2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole (PubChem CID 79518402) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole
PubChem CID79518402
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3cccc(CCl)c3)sc2c1
InChIInChI=1S/C15H12ClNOS/c1-18-12-5-6-13-14(8-12)19-15(17-13)11-4-2-3-10(7-11)9-16/h2-8H,9H2,1H3
InChIKeyVNGUETPROXVYMT-UHFFFAOYSA-N
XLogP4.71
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.71
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

6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole
CID 43303351
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
2,6-bis(4-methoxyphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 58983612
5-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidin-2-amine
CID 24804069
2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 160555222
6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole
CID 95909765

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole (CID 79518402) is 2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole is COc1ccc2nc(-c3cccc(CCl)c3)sc2c1.
What is the InChIKey of 2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole?
The InChIKey is VNGUETPROXVYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c1-18-12-5-6-13-14(8-12)19-15(17-13)11-4-2-3-10(7-11)9-16/h2-8H,9H2,1H3.
What are the key properties of 2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole?
2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole has a molecular weight of 289.79 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 79518402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).