4-chloro-2-(dichloromethyl)-1,3-benzothiazole

C8H4Cl3NS — CID 119088723

IUPAC4-chloro-2-(dichloromethyl)-1,3-benzothiazole
SMILESClc1cccc2sc(C(Cl)Cl)nc12
InChIInChI=1S/C8H4Cl3NS/c9-4-2-1-3-5-6(4)12-8(13-5)7(10)11/h1-3,7H
InChIKeyWCPSIEFTWPAHPR-UHFFFAOYSA-N
MW252.55 g/mol
LogP4.43
Rot. Bonds1

About 4-chloro-2-(dichloromethyl)-1,3-benzothiazole

4-chloro-2-(dichloromethyl)-1,3-benzothiazole (PubChem CID 119088723) has the molecular formula C8H4Cl3NS and a molecular weight of 252.55 g/mol. Its IUPAC name is 4-chloro-2-(dichloromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-2-(dichloromethyl)-1,3-benzothiazole
PubChem CID119088723
Molecular FormulaC8H4Cl3NS
Molecular Weight252.55 g/mol
Exact Mass250.91
IUPAC Name4-chloro-2-(dichloromethyl)-1,3-benzothiazole
SMILESClc1cccc2sc(C(Cl)Cl)nc12
InChIInChI=1S/C8H4Cl3NS/c9-4-2-1-3-5-6(4)12-8(13-5)7(10)11/h1-3,7H
InChIKeyWCPSIEFTWPAHPR-UHFFFAOYSA-N
XLogP4.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.55
LogP ≤ 54.43
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

(4-chloro-1,3-benzothiazol-2-yl)hydrazine
CID 2049837
2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid
CID 71743774
2-(1-chloroethyl)-4-methyl-1,3-benzothiazole
CID 79022387
4-chloro-1,3-benzothiazole-2-carboxamide
CID 22283388
4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole
CID 50850199
4-chloro-2-(4-iodophenyl)-1,3-benzothiazole
CID 95910617
4-chloro-2-naphthalen-1-yl-1,3-benzothiazole
CID 50850248
5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18708491
4-chloro-2-imidazol-1-yl-1,3-benzothiazole
CID 141304717
3-(4-chloro-1,3-benzothiazol-2-yl)-2-methylaniline
CID 50850300
2-(azetidin-3-yloxy)-4-chloro-1,3-benzothiazole
CID 71779003
2-propan-2-yl-1,3-benzothiazol-4-amine
CID 83818222

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(dichloromethyl)-1,3-benzothiazole?
The IUPAC name of 4-chloro-2-(dichloromethyl)-1,3-benzothiazole (CID 119088723) is 4-chloro-2-(dichloromethyl)-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-2-(dichloromethyl)-1,3-benzothiazole?
The canonical SMILES for 4-chloro-2-(dichloromethyl)-1,3-benzothiazole is Clc1cccc2sc(C(Cl)Cl)nc12.
What is the InChIKey of 4-chloro-2-(dichloromethyl)-1,3-benzothiazole?
The InChIKey is WCPSIEFTWPAHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3NS/c9-4-2-1-3-5-6(4)12-8(13-5)7(10)11/h1-3,7H.
What are the key properties of 4-chloro-2-(dichloromethyl)-1,3-benzothiazole?
4-chloro-2-(dichloromethyl)-1,3-benzothiazole has a molecular weight of 252.55 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(dichloromethyl)-1,3-benzothiazole is sourced from PubChem (CID 119088723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).