6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole

C14H8Cl3NS — CID 95909765

IUPAC6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole
SMILESClCc1ccc2nc(-c3ccc(Cl)c(Cl)c3)sc2c1
InChIInChI=1S/C14H8Cl3NS/c15-7-8-1-4-12-13(5-8)19-14(18-12)9-2-3-10(16)11(17)6-9/h1-6H,7H2
InChIKeyLDYSLHGMYSZZJS-UHFFFAOYSA-N
MW328.65 g/mol
LogP6.01
Rot. Bonds2

About 6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole

6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole (PubChem CID 95909765) has the molecular formula C14H8Cl3NS and a molecular weight of 328.65 g/mol. Its IUPAC name is 6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole
PubChem CID95909765
Molecular FormulaC14H8Cl3NS
Molecular Weight328.65 g/mol
Exact Mass326.94
IUPAC Name6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole
SMILESClCc1ccc2nc(-c3ccc(Cl)c(Cl)c3)sc2c1
InChIInChI=1S/C14H8Cl3NS/c15-7-8-1-4-12-13(5-8)19-14(18-12)9-2-3-10(16)11(17)6-9/h1-6H,7H2
InChIKeyLDYSLHGMYSZZJS-UHFFFAOYSA-N
XLogP6.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.65
LogP ≤ 56.01
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

2,6-dichloro-4-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858964
2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 79518402
6-fluoro-2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50850082
6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole
CID 95930199
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole
CID 43303351
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
CID 154464144
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
2-(2-pyridin-4-yl-1,3-benzothiazol-6-yl)acetic acid
CID 39105403

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole?
The IUPAC name of 6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole (CID 95909765) is 6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole.
What is the SMILES notation for 6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole?
The canonical SMILES for 6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole is ClCc1ccc2nc(-c3ccc(Cl)c(Cl)c3)sc2c1.
What is the InChIKey of 6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole?
The InChIKey is LDYSLHGMYSZZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3NS/c15-7-8-1-4-12-13(5-8)19-14(18-12)9-2-3-10(16)11(17)6-9/h1-6H,7H2.
What are the key properties of 6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole?
6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole has a molecular weight of 328.65 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole is sourced from PubChem (CID 95909765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).