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

C19H21N2OS+ — CID 775697

IUPACN-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline
SMILESCC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(OC)cc21
InChIInChI=1S/C19H21N2OS/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/h5-14H,4H2,1-3H3/q+1
InChIKeyPISAPCABIMWVIO-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.32
Rot. Bonds5

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

N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline (PubChem CID 775697) has the molecular formula C19H21N2OS+ and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline.

Molecular Properties

Compound NameN-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline
PubChem CID775697
Molecular FormulaC19H21N2OS+
Molecular Weight325.46 g/mol
Exact Mass325.14
IUPAC NameN-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline
SMILESCC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(OC)cc21
InChIInChI=1S/C19H21N2OS/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/h5-14H,4H2,1-3H3/q+1
InChIKeyPISAPCABIMWVIO-UHFFFAOYSA-N
XLogP4.32
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
2-(4-Methoxyphenyl)benzothiazole
CID 95753
Benzothiazole, 5,6-dimethoxy-2-methyl-
CID 112829
6-Methoxy-2-methylbenzothiazole
CID 76254
3-(2-hydroxyethyl)-2-[(1E)-2-{(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl]-5-methoxy-1,3-benzothiazol-3-ium
CID 1588443
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
2-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]thio]benzothiazole
CID 24949690
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
2-{4-[3-(Piperidin-1-yl)propoxy]phenoxy}-1,3-benzothiazole
CID 24901594
2-[[4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl]thio]benzothiazole
CID 24949857
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25110752
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210960

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?
The IUPAC name of N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline (CID 775697) is N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline.
What is the SMILES notation for N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline?
The canonical SMILES for N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline is CC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(OC)cc21.
What is the InChIKey of N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline?
The InChIKey is PISAPCABIMWVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2OS/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/h5-14H,4H2,1-3H3/q+1.
What are the key properties of N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline?
N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline has a molecular weight of 325.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 775697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).