3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole

C23H27N2S+ — CID 143723719

IUPAC3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCCN1C2C=CC=CC2SC1(C)C=Cc1cc[n+](CC)c2ccccc12
InChIInChI=1S/C23H27N2S/c1-4-24-17-15-18(19-10-6-7-11-20(19)24)14-16-23(3)25(5-2)21-12-8-9-13-22(21)26-23/h6-17,21-22H,4-5H2,1-3H3/q+1
InChIKeyQRBFPCKQVLPRHO-UHFFFAOYSA-N
MW363.55 g/mol
LogP4.81
Rot. Bonds4

About 3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole

3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 143723719) has the molecular formula C23H27N2S+ and a molecular weight of 363.55 g/mol. Its IUPAC name is 3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID143723719
Molecular FormulaC23H27N2S+
Molecular Weight363.55 g/mol
Exact Mass363.19
IUPAC Name3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCCN1C2C=CC=CC2SC1(C)C=Cc1cc[n+](CC)c2ccccc12
InChIInChI=1S/C23H27N2S/c1-4-24-17-15-18(19-10-6-7-11-20(19)24)14-16-23(3)25(5-2)21-12-8-9-13-22(21)26-23/h6-17,21-22H,4-5H2,1-3H3/q+1
InChIKeyQRBFPCKQVLPRHO-UHFFFAOYSA-N
XLogP4.81
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole with MolForge

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Related Compounds

carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole
CID 53422461
(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
CID 6618664
(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine
CID 59953995
3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
CID 73189044
(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453
(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole
CID 59929357
(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide
CID 14618190
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
CID 58276102
N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide
CID 6453313
2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614
1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
CID 4193575

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole (CID 143723719) is 3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole is CCN1C2C=CC=CC2SC1(C)C=Cc1cc[n+](CC)c2ccccc12.
What is the InChIKey of 3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is QRBFPCKQVLPRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2S/c1-4-24-17-15-18(19-10-6-7-11-20(19)24)14-16-23(3)25(5-2)21-12-8-9-13-22(21)26-23/h6-17,21-22H,4-5H2,1-3H3/q+1.
What are the key properties of 3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 363.55 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 143723719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).