2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole

C15H17NS — CID 118351557

IUPAC2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole
SMILESCC1C=CC(C)C(c2nc3ccccc3s2)C1
InChIInChI=1S/C15H17NS/c1-10-7-8-11(2)12(9-10)15-16-13-5-3-4-6-14(13)17-15/h3-8,10-12H,9H2,1-2H3
InChIKeyAEPPOQBEVGJKLT-UHFFFAOYSA-N
MW243.37 g/mol
LogP4.61
Rot. Bonds1

About 2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole

2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole (PubChem CID 118351557) has the molecular formula C15H17NS and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole
PubChem CID118351557
Molecular FormulaC15H17NS
Molecular Weight243.37 g/mol
Exact Mass243.11
IUPAC Name2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole
SMILESCC1C=CC(C)C(c2nc3ccccc3s2)C1
InChIInChI=1S/C15H17NS/c1-10-7-8-11(2)12(9-10)15-16-13-5-3-4-6-14(13)17-15/h3-8,10-12H,9H2,1-2H3
InChIKeyAEPPOQBEVGJKLT-UHFFFAOYSA-N
XLogP4.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
2-(3-methyloxiran-2-yl)-1,3-benzothiazole
CID 72744188
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
2-(1,3-benzothiazol-2-yl)-N,N-dimethylcyclopentan-1-amine
CID 155772629
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672040
3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576
6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 66838715
3-(1,3-benzothiazol-2-yl)-5-methyl-1,4-thiazinane 1-oxide
CID 66218429
N-(2-amino-2-methylpropyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119627156

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole?
The IUPAC name of 2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole (CID 118351557) is 2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole is CC1C=CC(C)C(c2nc3ccccc3s2)C1.
What is the InChIKey of 2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole?
The InChIKey is AEPPOQBEVGJKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-10-7-8-11(2)12(9-10)15-16-13-5-3-4-6-14(13)17-15/h3-8,10-12H,9H2,1-2H3.
What are the key properties of 2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole?
2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole has a molecular weight of 243.37 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 118351557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).