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

C20H26NOS+ — CID 742557

IUPAC3-ethyl-5-methoxy-2-[(E)-(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)sc2ccc(OC)cc21
InChIInChI=1S/C20H26NOS/c1-6-21-17-11-16(22-5)7-8-18(17)23-19(21)10-15-9-14(2)12-20(3,4)13-15/h7-11H,6,12-13H2,1-5H3/q+1/b15-10-
InChIKeyBCVRTIZCYCYQRZ-GDNBJRDFSA-N
MW328.50 g/mol
LogP5.37
Rot. Bonds3

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

3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium (PubChem CID 742557) has the molecular formula C20H26NOS+ and a molecular weight of 328.50 g/mol. Its IUPAC name is 3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
PubChem CID742557
Molecular FormulaC20H26NOS+
Molecular Weight328.50 g/mol
Exact Mass328.17
IUPAC Name3-ethyl-5-methoxy-2-[(E)-(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)sc2ccc(OC)cc21
InChIInChI=1S/C20H26NOS/c1-6-21-17-11-16(22-5)7-8-18(17)23-19(21)10-15-9-14(2)12-20(3,4)13-15/h7-11H,6,12-13H2,1-5H3/q+1/b15-10-
InChIKeyBCVRTIZCYCYQRZ-GDNBJRDFSA-N
XLogP5.37
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-5-methoxy-2-[(E)-(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-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium (CID 742557) is 3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-ethyl-5-methoxy-2-[(E)-(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)sc2ccc(OC)cc21.
What is the InChIKey of 3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium?
The InChIKey is BCVRTIZCYCYQRZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H26NOS/c1-6-21-17-11-16(22-5)7-8-18(17)23-19(21)10-15-9-14(2)12-20(3,4)13-15/h7-11H,6,12-13H2,1-5H3/q+1/b15-10-.
What are the key properties of 3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium?
3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium has a molecular weight of 328.50 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 742557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).