2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium

C18H13ClNS2+ — CID 21119115

IUPAC2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium
SMILESC[n+]1c(/C=C(\Cl)c2cccs2)sc2ccc3ccccc3c21
InChIInChI=1S/C18H13ClNS2/c1-20-17(11-14(19)15-7-4-10-21-15)22-16-9-8-12-5-2-3-6-13(12)18(16)20/h2-11H,1H3/q+1/b14-11-
InChIKeyIWEWUUZTBJWSLF-KAMYIIQDSA-N
MW342.90 g/mol
LogP5.68
Rot. Bonds2

About 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium

2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium (PubChem CID 21119115) has the molecular formula C18H13ClNS2+ and a molecular weight of 342.90 g/mol. Its IUPAC name is 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium.

Molecular Properties

Compound Name2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium
PubChem CID21119115
Molecular FormulaC18H13ClNS2+
Molecular Weight342.90 g/mol
Exact Mass342.02
IUPAC Name2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium
SMILESC[n+]1c(/C=C(\Cl)c2cccs2)sc2ccc3ccccc3c21
InChIInChI=1S/C18H13ClNS2/c1-20-17(11-14(19)15-7-4-10-21-15)22-16-9-8-12-5-2-3-6-13(12)18(16)20/h2-11H,1H3/q+1/b14-11-
InChIKeyIWEWUUZTBJWSLF-KAMYIIQDSA-N
XLogP5.68
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.90
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 6914374
1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 6912105
1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 54544764
1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide
CID 126959698
(2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6335732
ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 91108498
2-[(Z)-1-chlorobut-1-enyl]thiophene
CID 102087090
2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine
CID 4529269
1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole
CID 76639599
(Z)-3-(2-methoxynaphthalen-1-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 22684789
4-[(2Z)-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
CID 6454300
(E)-3-chloro-3-thiophen-2-ylprop-2-enal
CID 79002205

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium?
The IUPAC name of 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium (CID 21119115) is 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium.
What is the SMILES notation for 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium?
The canonical SMILES for 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium is C[n+]1c(/C=C(\Cl)c2cccs2)sc2ccc3ccccc3c21.
What is the InChIKey of 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium?
The InChIKey is IWEWUUZTBJWSLF-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H13ClNS2/c1-20-17(11-14(19)15-7-4-10-21-15)22-16-9-8-12-5-2-3-6-13(12)18(16)20/h2-11H,1H3/q+1/b14-11-.
What are the key properties of 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium?
2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium has a molecular weight of 342.90 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium is sourced from PubChem (CID 21119115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).