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

C19H24NS+ — CID 765950

IUPAC3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)sc2ccccc21
InChIInChI=1S/C19H24NS/c1-5-20-16-8-6-7-9-17(16)21-18(20)11-15-10-14(2)12-19(3,4)13-15/h6-11H,5,12-13H2,1-4H3/q+1/b15-11+
InChIKeyHASRMKAJHCVHOP-RVDMUPIBSA-N
MW298.47 g/mol
LogP5.36
Rot. Bonds2

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

3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium (PubChem CID 765950) has the molecular formula C19H24NS+ and a molecular weight of 298.47 g/mol. Its IUPAC name is 3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
PubChem CID765950
Molecular FormulaC19H24NS+
Molecular Weight298.47 g/mol
Exact Mass298.16
IUPAC Name3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)sc2ccccc21
InChIInChI=1S/C19H24NS/c1-5-20-16-8-6-7-9-17(16)21-18(20)11-15-10-14(2)12-19(3,4)13-15/h6-11H,5,12-13H2,1-4H3/q+1/b15-11+
InChIKeyHASRMKAJHCVHOP-RVDMUPIBSA-N
XLogP5.36
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium (CID 765950) is 3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium is CC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)sc2ccccc21.
What is the InChIKey of 3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium?
The InChIKey is HASRMKAJHCVHOP-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H24NS/c1-5-20-16-8-6-7-9-17(16)21-18(20)11-15-10-14(2)12-19(3,4)13-15/h6-11H,5,12-13H2,1-4H3/q+1/b15-11+.
What are the key properties of 3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium?
3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium has a molecular weight of 298.47 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 765950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).