2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium

C18H18NOS+ — CID 10150699

IUPAC2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCC1=CC(=C/C=C/c2sc3ccccc3[n+]2C)C=C(C)O1
InChIInChI=1S/C18H18NOS/c1-13-11-15(12-14(2)20-13)7-6-10-18-19(3)16-8-4-5-9-17(16)21-18/h4-12H,1-3H3/q+1/b10-6+
InChIKeyDYCZWKOLMJCUIM-UXBLZVDNSA-N
MW296.42 g/mol
LogP4.50
Rot. Bonds2

About 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium

2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 10150699) has the molecular formula C18H18NOS+ and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
PubChem CID10150699
Molecular FormulaC18H18NOS+
Molecular Weight296.42 g/mol
Exact Mass296.11
IUPAC Name2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCC1=CC(=C/C=C/c2sc3ccccc3[n+]2C)C=C(C)O1
InChIInChI=1S/C18H18NOS/c1-13-11-15(12-14(2)20-13)7-6-10-18-19(3)16-8-4-5-9-17(16)21-18/h4-12H,1-3H3/q+1/b10-6+
InChIKeyDYCZWKOLMJCUIM-UXBLZVDNSA-N
XLogP4.50
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.50
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-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-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

Related Compounds

2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 59034857
2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 87384760
4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide
CID 139604449
3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium
CID 5249028
(2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
CID 90666967
3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
CID 177431281
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
CID 16682266
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanol
CID 135706099
2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate
CID 135706098

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium (CID 10150699) is 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium is CC1=CC(=C/C=C/c2sc3ccccc3[n+]2C)C=C(C)O1.
What is the InChIKey of 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is DYCZWKOLMJCUIM-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H18NOS/c1-13-11-15(12-14(2)20-13)7-6-10-18-19(3)16-8-4-5-9-17(16)21-18/h4-12H,1-3H3/q+1/b10-6+.
What are the key properties of 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?
2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 296.42 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 10150699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).