2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium

C18H30NS+ — CID 140625830

IUPAC2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium
SMILESCC[NH+]1C(/C=C2/C=C(C)CC(C)C2)SC2CCCCC21
InChIInChI=1S/C18H29NS/c1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h10,12,14,16-18H,4-9,11H2,1-3H3/p+1/b15-12-
InChIKeyWBEMZHZRIBYFFU-QINSGFPZSA-O
MW292.51 g/mol
LogP3.58
Rot. Bonds2

About 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium

2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium (PubChem CID 140625830) has the molecular formula C18H30NS+ and a molecular weight of 292.51 g/mol. Its IUPAC name is 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium
PubChem CID140625830
Molecular FormulaC18H30NS+
Molecular Weight292.51 g/mol
Exact Mass292.21
IUPAC Name2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium
SMILESCC[NH+]1C(/C=C2/C=C(C)CC(C)C2)SC2CCCCC21
InChIInChI=1S/C18H29NS/c1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h10,12,14,16-18H,4-9,11H2,1-3H3/p+1/b15-12-
InChIKeyWBEMZHZRIBYFFU-QINSGFPZSA-O
XLogP3.58
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-2-[(3E)-3-[(E)-3-(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylcyclohexanamine
CID 140623806
(1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine
CID 140623808
2-Methyl-5-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)-1,3-thiazolidine
CID 142009824
2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole
CID 163635689
2-cyclohexyl-N-propan-2-yl-3-(thiolan-3-yl)prop-2-en-1-amine
CID 107133883
2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole
CID 140625831

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium (CID 140625830) is 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium is CC[NH+]1C(/C=C2/C=C(C)CC(C)C2)SC2CCCCC21.
What is the InChIKey of 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium?
The InChIKey is WBEMZHZRIBYFFU-QINSGFPZSA-O. The full InChI is InChI=1S/C18H29NS/c1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h10,12,14,16-18H,4-9,11H2,1-3H3/p+1/b15-12-.
What are the key properties of 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium?
2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium has a molecular weight of 292.51 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium is sourced from PubChem (CID 140625830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).