6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole

C13H9ClN4S3 — CID 118070593

IUPAC6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole
SMILESCSc1nn2cc(-c3nc4c(C)cc(Cl)cc4s3)nc2s1
InChIInChI=1S/C13H9ClN4S3/c1-6-3-7(14)4-9-10(6)16-11(20-9)8-5-18-12(15-8)21-13(17-18)19-2/h3-5H,1-2H3
InChIKeyQEOOQCHKSXPSAJ-UHFFFAOYSA-N
MW352.90 g/mol
LogP4.75
Rot. Bonds2

About 6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole

6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole (PubChem CID 118070593) has the molecular formula C13H9ClN4S3 and a molecular weight of 352.90 g/mol. Its IUPAC name is 6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole
PubChem CID118070593
Molecular FormulaC13H9ClN4S3
Molecular Weight352.90 g/mol
Exact Mass351.97
IUPAC Name6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole
SMILESCSc1nn2cc(-c3nc4c(C)cc(Cl)cc4s3)nc2s1
InChIInChI=1S/C13H9ClN4S3/c1-6-3-7(14)4-9-10(6)16-11(20-9)8-5-18-12(15-8)21-13(17-18)19-2/h3-5H,1-2H3
InChIKeyQEOOQCHKSXPSAJ-UHFFFAOYSA-N
XLogP4.75
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.90
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole?
The IUPAC name of 6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole (CID 118070593) is 6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole?
The canonical SMILES for 6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole is CSc1nn2cc(-c3nc4c(C)cc(Cl)cc4s3)nc2s1.
What is the InChIKey of 6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole?
The InChIKey is QEOOQCHKSXPSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4S3/c1-6-3-7(14)4-9-10(6)16-11(20-9)8-5-18-12(15-8)21-13(17-18)19-2/h3-5H,1-2H3.
What are the key properties of 6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole?
6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole has a molecular weight of 352.90 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-2-(2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazole is sourced from PubChem (CID 118070593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).