(2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide

C17H17IN2S — CID 45489310

IUPAC(2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESC=CC[n+]1ccccc1/C=C1\Sc2ccccc2N1C.[I-]
InChIInChI=1S/C17H17N2S.HI/c1-3-11-19-12-7-6-8-14(19)13-17-18(2)15-9-4-5-10-16(15)20-17;/h3-10,12-13H,1,11H2,2H3;1H/q+1;/p-1
InChIKeyDWEMNMMUFAODCT-UHFFFAOYSA-M
MW408.31 g/mol
LogP0.70
Rot. Bonds3

About (2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide

(2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (PubChem CID 45489310) has the molecular formula C17H17IN2S and a molecular weight of 408.31 g/mol. Its IUPAC name is (2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
PubChem CID45489310
Molecular FormulaC17H17IN2S
Molecular Weight408.31 g/mol
Exact Mass408.02
IUPAC Name(2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESC=CC[n+]1ccccc1/C=C1\Sc2ccccc2N1C.[I-]
InChIInChI=1S/C17H17N2S.HI/c1-3-11-19-12-7-6-8-14(19)13-17-18(2)15-9-4-5-10-16(15)20-17;/h3-10,12-13H,1,11H2,2H3;1H/q+1;/p-1
InChIKeyDWEMNMMUFAODCT-UHFFFAOYSA-M
XLogP0.70
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 50.70
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-3-methyl-2-[(1-prop-2-enylpyridin-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

(2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 45489353
2-[2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 24747118
(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 11966420
2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 171149874
2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one chloride
CID 85326239
(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 134123993
(5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3037934
2-ethenyl-1-prop-2-enylpyridin-1-ium chloride
CID 67067148
(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58637873
3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 139940516
(2Z,5E)-3-benzyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 90440820
2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 162308315

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (CID 45489310) is (2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is C=CC[n+]1ccccc1/C=C1\Sc2ccccc2N1C.[I-].
What is the InChIKey of (2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The InChIKey is DWEMNMMUFAODCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N2S.HI/c1-3-11-19-12-7-6-8-14(19)13-17-18(2)15-9-4-5-10-16(15)20-17;/h3-10,12-13H,1,11H2,2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
(2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide has a molecular weight of 408.31 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 45489310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).