2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide

C18H15IN2S2 — CID 87384760

IUPAC2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide
SMILESC[n+]1c(C=CC=C2Nc3ccccc3S2)sc2ccccc21.[I-]
InChIInChI=1S/C18H14N2S2.HI/c1-20-14-8-3-5-10-16(14)22-18(20)12-6-11-17-19-13-7-2-4-9-15(13)21-17;/h2-12H,1H3;1H
InChIKeyCIIZGANGVCGNNK-UHFFFAOYSA-N
MW450.37 g/mol
LogP1.80
Rot. Bonds2

About 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide

2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide (PubChem CID 87384760) has the molecular formula C18H15IN2S2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide
PubChem CID87384760
Molecular FormulaC18H15IN2S2
Molecular Weight450.37 g/mol
Exact Mass449.97
IUPAC Name2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide
SMILESC[n+]1c(C=CC=C2Nc3ccccc3S2)sc2ccccc21.[I-]
InChIInChI=1S/C18H14N2S2.HI/c1-20-14-8-3-5-10-16(14)22-18(20)12-6-11-17-19-13-7-2-4-9-15(13)21-17;/h2-12H,1H3;1H
InChIKeyCIIZGANGVCGNNK-UHFFFAOYSA-N
XLogP1.80
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium
CID 173346148
2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3,4-dibutyl-1,3-benzothiazol-3-ium
CID 121284500
2-[7-(3H-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-10,10-dimethyl-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
CID 87555505
2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 59034857
2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 10150699
4-(3H-1,3-benzothiazol-2-ylidene)but-2-enamide
CID 131332988
(2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
CID 90666967
3-[2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-4-yl]propane-1-sulfonic acid hydroxide
CID 88668608
4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide
CID 139604449
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
2-[5-(3H-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3-ethyl-5H-pyrano[2,3-d][1,3]thiazol-3-ium
CID 87982717
6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 20737271

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide (CID 87384760) is 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide is C[n+]1c(C=CC=C2Nc3ccccc3S2)sc2ccccc21.[I-].
What is the InChIKey of 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is CIIZGANGVCGNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S2.HI/c1-20-14-8-3-5-10-16(14)22-18(20)12-6-11-17-19-13-7-2-4-9-15(13)21-17;/h2-12H,1H3;1H.
What are the key properties of 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide?
2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 450.37 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 87384760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).