3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole

C15H12ClNO2S — CID 13270205

IUPAC3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole
SMILESCOc1cc2snc(-c3ccc(Cl)cc3)c2cc1OC
InChIInChI=1S/C15H12ClNO2S/c1-18-12-7-11-14(8-13(12)19-2)20-17-15(11)9-3-5-10(16)6-4-9/h3-8H,1-2H3
InChIKeyVHKKPNVXYKUXPZ-UHFFFAOYSA-N
MW305.79 g/mol
LogP4.63
Rot. Bonds3

About 3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole

3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole (PubChem CID 13270205) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole
PubChem CID13270205
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC Name3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole
SMILESCOc1cc2snc(-c3ccc(Cl)cc3)c2cc1OC
InChIInChI=1S/C15H12ClNO2S/c1-18-12-7-11-14(8-13(12)19-2)20-17-15(11)9-3-5-10(16)6-4-9/h3-8H,1-2H3
InChIKeyVHKKPNVXYKUXPZ-UHFFFAOYSA-N
XLogP4.63
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-Dimethoxy-3-phenyl-1,2-benzothiazole
CID 13270203
5,6-Dimethoxy-3-(4-methylphenyl)-1,2-benzothiazole
CID 13270208
5,6-Diethoxy-3-phenyl-1,2-benzothiazole
CID 14086969
6-Methoxy-3-phenyl-1,2-benzothiazole
CID 146163286
3-(2-Chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole
CID 13270204
3-(3,4-Dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole
CID 13270207
6-(4-Bromo-butoxy)-3-(4-chloro-phenyl)-benzo[d]isothiazole
CID 22313903
{4-[3-(4-Chloro-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-diethyl-amine
CID 22313971
{4-[3-(4-Chloro-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-(2-methoxy-ethyl)-methyl-amine
CID 22314035
{4-[3-(4-Chloro-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-ethyl-(2-methoxy-ethyl)-amine
CID 22314050
4-[[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-prop-2-enylbutan-1-amine
CID 22314181
3-Chloro-5,6-dimethoxy-1,2-benzothiazole
CID 67696171

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole?
The IUPAC name of 3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole (CID 13270205) is 3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole is COc1cc2snc(-c3ccc(Cl)cc3)c2cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole?
The InChIKey is VHKKPNVXYKUXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c1-18-12-7-11-14(8-13(12)19-2)20-17-15(11)9-3-5-10(16)6-4-9/h3-8H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole?
3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole has a molecular weight of 305.79 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5,6-dimethoxy-1,2-benzothiazole is sourced from PubChem (CID 13270205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).