5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole

C14H9Cl2NS — CID 43303351

IUPAC5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole
SMILESClCc1cccc(-c2nc3cc(Cl)ccc3s2)c1
InChIInChI=1S/C14H9Cl2NS/c15-8-9-2-1-3-10(6-9)14-17-12-7-11(16)4-5-13(12)18-14/h1-7H,8H2
InChIKeyHLFGOBNJHYIZSQ-UHFFFAOYSA-N
MW294.21 g/mol
LogP5.36
Rot. Bonds2

About 5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole

5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole (PubChem CID 43303351) has the molecular formula C14H9Cl2NS and a molecular weight of 294.21 g/mol. Its IUPAC name is 5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole
PubChem CID43303351
Molecular FormulaC14H9Cl2NS
Molecular Weight294.21 g/mol
Exact Mass292.98
IUPAC Name5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole
SMILESClCc1cccc(-c2nc3cc(Cl)ccc3s2)c1
InChIInChI=1S/C14H9Cl2NS/c15-8-9-2-1-3-10(6-9)14-17-12-7-11(16)4-5-13(12)18-14/h1-7H,8H2
InChIKeyHLFGOBNJHYIZSQ-UHFFFAOYSA-N
XLogP5.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.21
LogP ≤ 55.36
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

3-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 43087846
4-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 135600436
2-[3-(chloromethyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 79518402
4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 58828192
2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline
CID 82830212
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole
CID 11659503
2-(3-bromophenyl)-6-chloro-1,3-benzothiazole
CID 95910629
6-(chloromethyl)-2-(3,4-dichlorophenyl)-1,3-benzothiazole
CID 95909765
5-chloro-2-(2-methylphenyl)-1,3-benzothiazole
CID 135074846
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole
CID 162691768

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole (CID 43303351) is 5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole is ClCc1cccc(-c2nc3cc(Cl)ccc3s2)c1.
What is the InChIKey of 5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole?
The InChIKey is HLFGOBNJHYIZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NS/c15-8-9-2-1-3-10(6-9)14-17-12-7-11(16)4-5-13(12)18-14/h1-7H,8H2.
What are the key properties of 5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole?
5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole has a molecular weight of 294.21 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 43303351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).