3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole

C16H12N2S2 — CID 90688140

IUPAC3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole
SMILESCc1ccc2snc(Cc3ccc4scnc4c3)c2c1
InChIInChI=1S/C16H12N2S2/c1-10-2-4-15-12(6-10)13(18-20-15)7-11-3-5-16-14(8-11)17-9-19-16/h2-6,8-9H,7H2,1H3
InChIKeyABOQCTRRMCHOBS-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.81
Rot. Bonds2

About 3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole

3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole (PubChem CID 90688140) has the molecular formula C16H12N2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole.

Molecular Properties

Compound Name3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole
PubChem CID90688140
Molecular FormulaC16H12N2S2
Molecular Weight296.42 g/mol
Exact Mass296.04
IUPAC Name3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole
SMILESCc1ccc2snc(Cc3ccc4scnc4c3)c2c1
InChIInChI=1S/C16H12N2S2/c1-10-2-4-15-12(6-10)13(18-20-15)7-11-3-5-16-14(8-11)17-9-19-16/h2-6,8-9H,7H2,1H3
InChIKeyABOQCTRRMCHOBS-UHFFFAOYSA-N
XLogP4.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azane;5-methyl-1,3-benzothiazole
CID 174920703
3,5-dimethyl-1,2-benzothiazole
CID 14145205
5-(3-methylbutyl)-1,3-benzothiazole
CID 58439655
2-(1,3-benzothiazol-5-yl)acetonitrile
CID 82490527
3,5-dimethyl-1,2-benzothiazole;ethane
CID 142044862
3-(1,3-benzothiazol-5-yl)propanoic acid
CID 57294520
methyl 3-(1,3-benzothiazol-5-yl)propanoate
CID 139991151
1,3-benzothiazol-6-ylmethanamine;hydrochloride
CID 133063605
N-(1,3-benzothiazol-5-yl)-2,5-dimethylbenzamide
CID 16811077
2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile
CID 167561437
acetyl 3-(1,3-benzothiazol-5-yl)propanoate
CID 76848466
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole?
The IUPAC name of 3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole (CID 90688140) is 3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole.
What is the SMILES notation for 3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole?
The canonical SMILES for 3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole is Cc1ccc2snc(Cc3ccc4scnc4c3)c2c1.
What is the InChIKey of 3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole?
The InChIKey is ABOQCTRRMCHOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S2/c1-10-2-4-15-12(6-10)13(18-20-15)7-11-3-5-16-14(8-11)17-9-19-16/h2-6,8-9H,7H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole?
3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole has a molecular weight of 296.42 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-5-ylmethyl)-5-methyl-1,2-benzothiazole is sourced from PubChem (CID 90688140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).