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

C18H18ClIN2S — CID 5337526

IUPACN-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide
SMILESCC[n+]1c(/C=C/N(C)c2ccccc2)sc2ccc(Cl)cc21.[I-]
InChIInChI=1S/C18H18ClN2S.HI/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15;/h4-13H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyCFJCOCBNXZRBJA-UHFFFAOYSA-M
MW456.78 g/mol
LogP1.97
Rot. Bonds4

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

N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide (PubChem CID 5337526) has the molecular formula C18H18ClIN2S and a molecular weight of 456.78 g/mol. Its IUPAC name is N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide.

Molecular Properties

Compound NameN-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide
PubChem CID5337526
Molecular FormulaC18H18ClIN2S
Molecular Weight456.78 g/mol
Exact Mass455.99
IUPAC NameN-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide
SMILESCC[n+]1c(/C=C/N(C)c2ccccc2)sc2ccc(Cl)cc21.[I-]
InChIInChI=1S/C18H18ClN2S.HI/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15;/h4-13H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyCFJCOCBNXZRBJA-UHFFFAOYSA-M
XLogP1.97
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.78
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 793039
5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium
CID 54403868
3-methyl-2-[(E)-2-(N-methylanilino)ethenyl]-1,3-benzothiazol-3-ium-6-amine
CID 57316813
2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 21362086
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 1381935
sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate
CID 59094905
6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide
CID 26769
N-[2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-cyclohexa-1,5-dien-1-ylaniline
CID 89240568
2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 72533045
2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine
CID 4529269
N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 59006009

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide?
The IUPAC name of N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide (CID 5337526) is N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide.
What is the SMILES notation for N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide?
The canonical SMILES for N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide is CC[n+]1c(/C=C/N(C)c2ccccc2)sc2ccc(Cl)cc21.[I-].
What is the InChIKey of N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide?
The InChIKey is CFJCOCBNXZRBJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18ClN2S.HI/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15;/h4-13H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide?
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide has a molecular weight of 456.78 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide is sourced from PubChem (CID 5337526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).