5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole

C15H12ClNO2S — CID 11659503

IUPAC5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1OC
InChIInChI=1S/C15H12ClNO2S/c1-18-12-5-3-9(7-13(12)19-2)15-17-11-8-10(16)4-6-14(11)20-15/h3-8H,1-2H3
InChIKeyBWKKDJJPPJJZPI-UHFFFAOYSA-N
MW305.79 g/mol
LogP4.63
Rot. Bonds3

About 5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole

5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole (PubChem CID 11659503) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is 5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole
PubChem CID11659503
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC Name5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1OC
InChIInChI=1S/C15H12ClNO2S/c1-18-12-5-3-9(7-13(12)19-2)15-17-11-8-10(16)4-6-14(11)20-15/h3-8H,1-2H3
InChIKeyBWKKDJJPPJJZPI-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-chloro-1,3-benzothiazol-2-yl)-2-methoxyaniline
CID 79527850
5-fluoro-2-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazole
CID 11514632
4-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 135600436
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
5-(5-bromo-1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 112730271
3-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 43087846
2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole
CID 95909841
4-chloro-2-(3,4-dimethoxyphenyl)pyridine
CID 102825072
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole
CID 43303351

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole (CID 11659503) is 5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole is COc1ccc(-c2nc3cc(Cl)ccc3s2)cc1OC.
What is the InChIKey of 5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole?
The InChIKey is BWKKDJJPPJJZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c1-18-12-5-3-9(7-13(12)19-2)15-17-11-8-10(16)4-6-14(11)20-15/h3-8H,1-2H3.
What are the key properties of 5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole?
5-chloro-2-(3,4-dimethoxyphenyl)-1,3-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 5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 11659503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).