(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide

C16H17IN2S — CID 24761361

IUPAC(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-]
InChIInChI=1S/C16H17N2S.HI/c1-12-7-8-15-14(10-12)18(3)16(19-15)11-13-6-4-5-9-17(13)2;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyZDWPIRXPGWKFNU-UHFFFAOYSA-M
MW396.30 g/mol
LogP0.36
Rot. Bonds1

About (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide

(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (PubChem CID 24761361) has the molecular formula C16H17IN2S and a molecular weight of 396.30 g/mol. Its IUPAC name is (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
PubChem CID24761361
Molecular FormulaC16H17IN2S
Molecular Weight396.30 g/mol
Exact Mass396.02
IUPAC Name(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-]
InChIInChI=1S/C16H17N2S.HI/c1-12-7-8-15-14(10-12)18(3)16(19-15)11-13-6-4-5-9-17(13)2;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyZDWPIRXPGWKFNU-UHFFFAOYSA-M
XLogP0.36
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 50.36
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'}

Analyze (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide 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

4-(Benzo[d]thiazol-2-yl)-1-benzylpyridin-1-ium bromide
CID 44660009
4,4-Diphenyl-8-trifluoromethyl-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazine
CID 10597519
4,4-Diphenyl-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazine
CID 10688467
(3R,8aR)-3-(4-(pyridin-4-ylthio)phenyl)octahydroindolizine
CID 11616557
1-methyl-2-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]pyridinium
CID 24761362
2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-ethylpyridinium
CID 24761605
3-(4-Methylthiobenzylidene)anabaseine
CID 46702530
(2Z,5E)-2-[(1-benzylpyridin-1-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
CID 76324544
Thiazole orange iodide [MI]
CID 134109512
N-Methyl-3-thiocyanatoindole
CID 10921283
5-Phenyl-6-thia-10b-aza-benzo[e]azulene
CID 13057872
3-Ethyl-2-[[1-(2-ethylhexyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 4574099

Frequently Asked Questions

What is the IUPAC name of (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (CID 24761361) is (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2.[I-].
What is the InChIKey of (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The InChIKey is ZDWPIRXPGWKFNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N2S.HI/c1-12-7-8-15-14(10-12)18(3)16(19-15)11-13-6-4-5-9-17(13)2;/h4-11H,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
(2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide has a molecular weight of 396.30 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3,5-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 24761361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).