3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide

C21H21IN2S2 — CID 146051259

IUPAC3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide
SMILESC=CCN1/C(=C/c2sc3cc(C)ccc3[n+]2C)Sc2ccc(C)cc21.[I-]
InChIInChI=1S/C21H21N2S2.HI/c1-5-10-23-17-11-14(2)7-9-18(17)24-21(23)13-20-22(4)16-8-6-15(3)12-19(16)25-20;/h5-9,11-13H,1,10H2,2-4H3;1H/q+1;/p-1
InChIKeySUCDETAFVDICGF-UHFFFAOYSA-M
MW492.45 g/mol
LogP2.44
Rot. Bonds3

About 3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide

3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide (PubChem CID 146051259) has the molecular formula C21H21IN2S2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide
PubChem CID146051259
Molecular FormulaC21H21IN2S2
Molecular Weight492.45 g/mol
Exact Mass492.02
IUPAC Name3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide
SMILESC=CCN1/C(=C/c2sc3cc(C)ccc3[n+]2C)Sc2ccc(C)cc21.[I-]
InChIInChI=1S/C21H21N2S2.HI/c1-5-10-23-17-11-14(2)7-9-18(17)24-21(23)13-20-22(4)16-8-6-15(3)12-19(16)25-20;/h5-9,11-13H,1,10H2,2-4H3;1H/q+1;/p-1
InChIKeySUCDETAFVDICGF-UHFFFAOYSA-M
XLogP2.44
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole
CID 4205753
2-[(2Z)-5-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
CID 6158698
(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole
CID 58081994
2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide
CID 146051099
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide
CID 134101046
(2Z)-2-[(2E,4E)-5-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3,6-dimethyl-1,3-benzothiazole iodide
CID 6540448
(2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide
CID 134101034
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium
CID 134101047
2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 85327821
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium
CID 134101031
2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium
CID 58697447
3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 46499292

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide (CID 146051259) is 3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide is C=CCN1/C(=C/c2sc3cc(C)ccc3[n+]2C)Sc2ccc(C)cc21.[I-].
What is the InChIKey of 3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide?
The InChIKey is SUCDETAFVDICGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2S2.HI/c1-5-10-23-17-11-14(2)7-9-18(17)24-21(23)13-20-22(4)16-8-6-15(3)12-19(16)25-20;/h5-9,11-13H,1,10H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide?
3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide has a molecular weight of 492.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 146051259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).