5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole

C15H15NS — CID 91512940

IUPAC5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole
SMILESCC1=CC(C)C(c2ccc3scnc3c2)C=C1
InChIInChI=1S/C15H15NS/c1-10-3-5-13(11(2)7-10)12-4-6-15-14(8-12)16-9-17-15/h3-9,11,13H,1-2H3
InChIKeyYZSXSAGXNDZOCY-UHFFFAOYSA-N
MW241.36 g/mol
LogP4.53
Rot. Bonds1

About 5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole

5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole (PubChem CID 91512940) has the molecular formula C15H15NS and a molecular weight of 241.36 g/mol. Its IUPAC name is 5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole
PubChem CID91512940
Molecular FormulaC15H15NS
Molecular Weight241.36 g/mol
Exact Mass241.09
IUPAC Name5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole
SMILESCC1=CC(C)C(c2ccc3scnc3c2)C=C1
InChIInChI=1S/C15H15NS/c1-10-3-5-13(11(2)7-10)12-4-6-15-14(8-12)16-9-17-15/h3-9,11,13H,1-2H3
InChIKeyYZSXSAGXNDZOCY-UHFFFAOYSA-N
XLogP4.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole?
The IUPAC name of 5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole (CID 91512940) is 5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole?
The canonical SMILES for 5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole is CC1=CC(C)C(c2ccc3scnc3c2)C=C1.
What is the InChIKey of 5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole?
The InChIKey is YZSXSAGXNDZOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NS/c1-10-3-5-13(11(2)7-10)12-4-6-15-14(8-12)16-9-17-15/h3-9,11,13H,1-2H3.
What are the key properties of 5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole?
5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole has a molecular weight of 241.36 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 91512940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).