2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium

C18H22NS+ — CID 765943

IUPAC2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C2/C=C(C)C[C@@H](C)C2)sc2ccccc21
InChIInChI=1S/C18H22NS/c1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h5-8,10,12,14H,4,9,11H2,1-3H3/q+1/b15-12-/t14-/m1/s1
InChIKeyOTYHHPGJORTTBO-QAALXFNPSA-N
MW284.45 g/mol
LogP4.97
Rot. Bonds2

About 2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium

2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium (PubChem CID 765943) has the molecular formula C18H22NS+ and a molecular weight of 284.45 g/mol. Its IUPAC name is 2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
PubChem CID765943
Molecular FormulaC18H22NS+
Molecular Weight284.45 g/mol
Exact Mass284.15
IUPAC Name2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C2/C=C(C)C[C@@H](C)C2)sc2ccccc21
InChIInChI=1S/C18H22NS/c1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h5-8,10,12,14H,4,9,11H2,1-3H3/q+1/b15-12-/t14-/m1/s1
InChIKeyOTYHHPGJORTTBO-QAALXFNPSA-N
XLogP4.97
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-[(Z)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 765944
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
3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 765950
(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
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
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
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
(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-3-ene-1-carboxamide iodide
CID 44669242
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 742557
(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-phenyl-1,3-thiazolidin-4-one bromide
CID 10670415

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium (CID 765943) is 2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium is CC[n+]1c(/C=C2/C=C(C)C[C@@H](C)C2)sc2ccccc21.
What is the InChIKey of 2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium?
The InChIKey is OTYHHPGJORTTBO-QAALXFNPSA-N. The full InChI is InChI=1S/C18H22NS/c1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h5-8,10,12,14H,4,9,11H2,1-3H3/q+1/b15-12-/t14-/m1/s1.
What are the key properties of 2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium?
2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium has a molecular weight of 284.45 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 765943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).