2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium

C37H46N2OS+2 — CID 158287559

IUPAC2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium
SMILESCC[n+]1c(/C=C2/C=C(C)CC(C)C2)sc2ccccc21.CC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)oc2ccccc21
InChIInChI=1S/C19H24NO.C18H22NS/c1-5-20-16-8-6-7-9-17(16)21-18(20)11-15-10-14(2)12-19(3,4)13-15;1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h6-11H,5,12-13H2,1-4H3;5-8,10,12,14H,4,9,11H2,1-3H3/q2*+1/b15-11+;15-12-
InChIKeyGKYTYPJGIZIJJF-VCLMDHSPSA-N
MW566.86 g/mol
LogP9.86
Rot. Bonds4

About 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium

2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium (PubChem CID 158287559) has the molecular formula C37H46N2OS+2 and a molecular weight of 566.86 g/mol. Its IUPAC name is 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium
PubChem CID158287559
Molecular FormulaC37H46N2OS+2
Molecular Weight566.86 g/mol
Exact Mass566.33
IUPAC Name2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium
SMILESCC[n+]1c(/C=C2/C=C(C)CC(C)C2)sc2ccccc21.CC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)oc2ccccc21
InChIInChI=1S/C19H24NO.C18H22NS/c1-5-20-16-8-6-7-9-17(16)21-18(20)11-15-10-14(2)12-19(3,4)13-15;1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h6-11H,5,12-13H2,1-4H3;5-8,10,12,14H,4,9,11H2,1-3H3/q2*+1/b15-11+;15-12-
InChIKeyGKYTYPJGIZIJJF-VCLMDHSPSA-N
XLogP9.86
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.86
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 765943
2-[(Z)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 765944
3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 765950
2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 59953972
3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 742557
2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 6911981
2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole
CID 72639550
(2E)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3Z)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 163424941
3-ethyl-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 118242626
3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide
CID 13211917
(7Z)-7-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-N,N-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-amine
CID 90471129
3-ethyl-2-[(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium
CID 54329545

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium?
The IUPAC name of 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium (CID 158287559) is 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium.
What is the SMILES notation for 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium?
The canonical SMILES for 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium is CC[n+]1c(/C=C2/C=C(C)CC(C)C2)sc2ccccc21.CC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)oc2ccccc21.
What is the InChIKey of 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium?
The InChIKey is GKYTYPJGIZIJJF-VCLMDHSPSA-N. The full InChI is InChI=1S/C19H24NO.C18H22NS/c1-5-20-16-8-6-7-9-17(16)21-18(20)11-15-10-14(2)12-19(3,4)13-15;1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h6-11H,5,12-13H2,1-4H3;5-8,10,12,14H,4,9,11H2,1-3H3/q2*+1/b15-11+;15-12-.
What are the key properties of 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium?
2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium has a molecular weight of 566.86 g/mol, XLogP of 9.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-1,3-benzothiazol-3-ium;3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzoxazol-3-ium is sourced from PubChem (CID 158287559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).