(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole

C19H19N2S2+ — CID 58081994

IUPAC(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole
SMILESCc1ccc2c(c1)S/C(=C\c1sc3cc(C)ccc3[n+]1C)N2C
InChIInChI=1S/C19H19N2S2/c1-12-5-7-14-16(9-12)22-18(20(14)3)11-19-21(4)15-8-6-13(2)10-17(15)23-19/h5-11H,1-4H3/q+1
InChIKeyIEGYSOLDCGVBDU-UHFFFAOYSA-N
MW339.51 g/mol
LogP4.88
Rot. Bonds1

About (2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole

(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole (PubChem CID 58081994) has the molecular formula C19H19N2S2+ and a molecular weight of 339.51 g/mol. Its IUPAC name is (2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole
PubChem CID58081994
Molecular FormulaC19H19N2S2+
Molecular Weight339.51 g/mol
Exact Mass339.10
IUPAC Name(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole
SMILESCc1ccc2c(c1)S/C(=C\c1sc3cc(C)ccc3[n+]1C)N2C
InChIInChI=1S/C19H19N2S2/c1-12-5-7-14-16(9-12)22-18(20(14)3)11-19-21(4)15-8-6-13(2)10-17(15)23-19/h5-11H,1-4H3/q+1
InChIKeyIEGYSOLDCGVBDU-UHFFFAOYSA-N
XLogP4.88
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(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
2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole
CID 72519787
(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole
CID 134116067
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
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium
CID 134101047
(4Z)-4-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177456264
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide
CID 134101046
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-[(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-ethoxy-3-methyl-1,3-benzothiazol-3-ium
CID 134101031
trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium
CID 123999183
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole (CID 58081994) is (2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole is Cc1ccc2c(c1)S/C(=C\c1sc3cc(C)ccc3[n+]1C)N2C.
What is the InChIKey of (2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole?
The InChIKey is IEGYSOLDCGVBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2S2/c1-12-5-7-14-16(9-12)22-18(20(14)3)11-19-21(4)15-8-6-13(2)10-17(15)23-19/h5-11H,1-4H3/q+1.
What are the key properties of (2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole?
(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole has a molecular weight of 339.51 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 58081994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).