N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline

C19H17N2S2+ — CID 6041777

IUPACN-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline
SMILESCC[n+]1c(/C=C/Nc2ccccc2)sc2c3ccccc3sc21
InChIInChI=1S/C19H16N2S2/c1-2-21-17(12-13-20-14-8-4-3-5-9-14)23-18-15-10-6-7-11-16(15)22-19(18)21/h3-13H,2H2,1H3/p+1
InChIKeyYBMXDVLMYJJNAO-UHFFFAOYSA-O
MW337.49 g/mol
LogP5.51
Rot. Bonds4

About N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline

N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline (PubChem CID 6041777) has the molecular formula C19H17N2S2+ and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline
PubChem CID6041777
Molecular FormulaC19H17N2S2+
Molecular Weight337.49 g/mol
Exact Mass337.08
IUPAC NameN-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline
SMILESCC[n+]1c(/C=C/Nc2ccccc2)sc2c3ccccc3sc21
InChIInChI=1S/C19H16N2S2/c1-2-21-17(12-13-20-14-8-4-3-5-9-14)23-18-15-10-6-7-11-16(15)22-19(18)21/h3-13H,2H2,1H3/p+1
InChIKeyYBMXDVLMYJJNAO-UHFFFAOYSA-O
XLogP5.51
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole
CID 6009806
N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 71380353
N-[(1E,3Z)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine
CID 58601261
N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid
CID 126960827
4-[2-(4-anilinobuta-1,3-dienyl)-1,3-benzothiazol-3-ium-3-yl]-2-ethylbutanoic acid bromide
CID 86585226
benzene;bis(N-prop-1-enylaniline)
CID 70363490
N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide
CID 6438008
N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide
CID 91733250
N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline
CID 20668137
2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine
CID 4529269
N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
CID 59400426

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline?
The IUPAC name of N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline (CID 6041777) is N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline is CC[n+]1c(/C=C/Nc2ccccc2)sc2c3ccccc3sc21.
What is the InChIKey of N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline?
The InChIKey is YBMXDVLMYJJNAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N2S2/c1-2-21-17(12-13-20-14-8-4-3-5-9-14)23-18-15-10-6-7-11-16(15)22-19(18)21/h3-13H,2H2,1H3/p+1.
What are the key properties of N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline?
N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline has a molecular weight of 337.49 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 6041777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).