5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole

C13H12ClN3S — CID 121241130

IUPAC5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole
SMILESCc1cc(C)n(-c2nc3c(C)c(Cl)ccc3s2)n1
InChIInChI=1S/C13H12ClN3S/c1-7-6-8(2)17(16-7)13-15-12-9(3)10(14)4-5-11(12)18-13/h4-6H,1-3H3
InChIKeyOYLXMBRIBXEBCP-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.06
Rot. Bonds1

About 5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole

5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole (PubChem CID 121241130) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole
PubChem CID121241130
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole
SMILESCc1cc(C)n(-c2nc3c(C)c(Cl)ccc3s2)n1
InChIInChI=1S/C13H12ClN3S/c1-7-6-8(2)17(16-7)13-15-12-9(3)10(14)4-5-11(12)18-13/h4-6H,1-3H3
InChIKeyOYLXMBRIBXEBCP-UHFFFAOYSA-N
XLogP4.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole (CID 121241130) is 5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole is Cc1cc(C)n(-c2nc3c(C)c(Cl)ccc3s2)n1.
What is the InChIKey of 5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole?
The InChIKey is OYLXMBRIBXEBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-7-6-8(2)17(16-7)13-15-12-9(3)10(14)4-5-11(12)18-13/h4-6H,1-3H3.
What are the key properties of 5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole?
5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole has a molecular weight of 277.78 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,5-dimethylpyrazol-1-yl)-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 121241130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).