N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate

C19H21ClN2O5S — CID 54581721

IUPACN-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate
SMILESCC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(OC)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H21N2OS.ClHO4/c1-4-21-17-14-16(22-3)10-11-18(17)23-19(21)12-13-20(2)15-8-6-5-7-9-15;2-1(3,4)5/h5-14H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZVXDEVLTMQUXGS-UHFFFAOYSA-M
MW424.91 g/mol
LogP-0.43
Rot. Bonds5

About N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate

N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate (PubChem CID 54581721) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate.

Molecular Properties

Compound NameN-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate
PubChem CID54581721
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC NameN-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate
SMILESCC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(OC)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H21N2OS.ClHO4/c1-4-21-17-14-16(22-3)10-11-18(17)23-19(21)12-13-20(2)15-8-6-5-7-9-15;2-1(3,4)5/h5-14H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZVXDEVLTMQUXGS-UHFFFAOYSA-M
XLogP-0.43
TPSA108.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'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
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
2-{4-[3-(Piperidin-1-yl)propoxy]phenoxy}-1,3-benzothiazole
CID 24901594
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
5-Methoxy-2-methyl-6-(methylthio)benzo[d]thiazole
CID 744441
3-Ethyl-6-methoxy-2-methyl-1,3-benzothiazol-3-ium iodide
CID 12646448

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate?
The IUPAC name of N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate (CID 54581721) is N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate.
What is the SMILES notation for N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate?
The canonical SMILES for N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate is CC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(OC)cc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate?
The InChIKey is ZVXDEVLTMQUXGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N2OS.ClHO4/c1-4-21-17-14-16(22-3)10-11-18(17)23-19(21)12-13-20(2)15-8-6-5-7-9-15;2-1(3,4)5/h5-14H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate?
N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate has a molecular weight of 424.91 g/mol, XLogP of -0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline perchlorate is sourced from PubChem (CID 54581721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).