3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium

C14H18NOS2+ — CID 6989672

IUPAC3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C(/C)SC)sc2ccc(OC)cc21
InChIInChI=1S/C14H18NOS2/c1-5-15-12-9-11(16-3)6-7-13(12)18-14(15)8-10(2)17-4/h6-9H,5H2,1-4H3/q+1/b10-8-
InChIKeyTWYYBBAISLNZEW-NTMALXAHSA-N
MW280.44 g/mol
LogP3.94
Rot. Bonds4

About 3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium

3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium (PubChem CID 6989672) has the molecular formula C14H18NOS2+ and a molecular weight of 280.44 g/mol. Its IUPAC name is 3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium
PubChem CID6989672
Molecular FormulaC14H18NOS2+
Molecular Weight280.44 g/mol
Exact Mass280.08
IUPAC Name3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C(/C)SC)sc2ccc(OC)cc21
InChIInChI=1S/C14H18NOS2/c1-5-15-12-9-11(16-3)6-7-13(12)18-14(15)8-10(2)17-4/h6-9H,5H2,1-4H3/q+1/b10-8-
InChIKeyTWYYBBAISLNZEW-NTMALXAHSA-N
XLogP3.94
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-2-benzothiazolamine
CID 41055
Benzothiazole, 5,6-dimethoxy-2-methyl-
CID 112829
2-Methyl-1,3-benzothiazol-5-ol
CID 699799
6-Methoxy-2-methylbenzothiazole
CID 76254
3-(2-Hydroxy-ethyl)-2-{2-[3-(2-hydroxy-ethyl)-5-methoxy-3H-benzothiazol-2-ylidenemethyl]-but-1-enyl}-5-methoxy-benzothiazol-3-ium
CID 1588443
2-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-methylpyridinium
CID 24761406
2-[(Z)-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-methylpyridinium
CID 24761408
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210960
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210961
3-Butyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide
CID 16189749
Benzothiazole, 2-[2-(4-methoxyphenylsulfonyl)ethyl]-
CID 578517
N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate
CID 54581721

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium (CID 6989672) is 3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium is CC[n+]1c(/C=C(/C)SC)sc2ccc(OC)cc21.
What is the InChIKey of 3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium?
The InChIKey is TWYYBBAISLNZEW-NTMALXAHSA-N. The full InChI is InChI=1S/C14H18NOS2/c1-5-15-12-9-11(16-3)6-7-13(12)18-14(15)8-10(2)17-4/h6-9H,5H2,1-4H3/q+1/b10-8-.
What are the key properties of 3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium?
3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium has a molecular weight of 280.44 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methoxy-2-[(Z)-2-methylsulfanylprop-1-enyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 6989672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).