4-(chloromethyl)-2-methyl-1,3-benzothiazole

C9H8ClNS — CID 53421173

IUPAC4-(chloromethyl)-2-methyl-1,3-benzothiazole
SMILESCc1nc2c(CCl)cccc2s1
InChIInChI=1S/C9H8ClNS/c1-6-11-9-7(5-10)3-2-4-8(9)12-6/h2-4H,5H2,1H3
InChIKeyGYRGVVRRSWUZNL-UHFFFAOYSA-N
MW197.69 g/mol
LogP3.34
Rot. Bonds1

About 4-(chloromethyl)-2-methyl-1,3-benzothiazole

4-(chloromethyl)-2-methyl-1,3-benzothiazole (PubChem CID 53421173) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-methyl-1,3-benzothiazole
PubChem CID53421173
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name4-(chloromethyl)-2-methyl-1,3-benzothiazole
SMILESCc1nc2c(CCl)cccc2s1
InChIInChI=1S/C9H8ClNS/c1-6-11-9-7(5-10)3-2-4-8(9)12-6/h2-4H,5H2,1H3
InChIKeyGYRGVVRRSWUZNL-UHFFFAOYSA-N
XLogP3.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.34
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

1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine
CID 141256135
5-(chloromethyl)-2,3-dimethylquinoxaline
CID 22036994
4-cyclopropyl-2-methyl-1,3-benzothiazole;ethane
CID 178049216
iridium(3+);pentakis(2-methylbenzo[e][1,3]benzothiazole)
CID 162205439
iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)
CID 159400609
2-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)oxy]propan-2-amine
CID 82190144
4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole
CID 174756251
(2-chloro-1,3-benzothiazol-4-yl)methanamine
CID 154208853
N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine
CID 172864238
ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559590
2-(2-bromo-1,3-benzothiazol-4-yl)ethanol
CID 18984453
4-ethyl-1,3-benzothiazole-2-carbonitrile
CID 55264610

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methyl-1,3-benzothiazole?
The IUPAC name of 4-(chloromethyl)-2-methyl-1,3-benzothiazole (CID 53421173) is 4-(chloromethyl)-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 4-(chloromethyl)-2-methyl-1,3-benzothiazole?
The canonical SMILES for 4-(chloromethyl)-2-methyl-1,3-benzothiazole is Cc1nc2c(CCl)cccc2s1.
What is the InChIKey of 4-(chloromethyl)-2-methyl-1,3-benzothiazole?
The InChIKey is GYRGVVRRSWUZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c1-6-11-9-7(5-10)3-2-4-8(9)12-6/h2-4H,5H2,1H3.
What are the key properties of 4-(chloromethyl)-2-methyl-1,3-benzothiazole?
4-(chloromethyl)-2-methyl-1,3-benzothiazole has a molecular weight of 197.69 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 53421173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).