(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

C23H23IN2S2 — CID 6540448

IUPAC(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
SMILESCc1ccc2c(c1)S/C(=C\C=C\C=C\c1sc3cc(C)ccc3[n+]1C)N2C.[I-]
InChIInChI=1S/C23H23N2S2.HI/c1-16-10-12-18-20(14-16)26-22(24(18)3)8-6-5-7-9-23-25(4)19-13-11-17(2)15-21(19)27-23;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyYRAPDILEIKZVDP-UHFFFAOYSA-M
MW518.49 g/mol
LogP3.00
Rot. Bonds3

About (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

(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 (PubChem CID 6540448) has the molecular formula C23H23IN2S2 and a molecular weight of 518.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6540448
Molecular FormulaC23H23IN2S2
Molecular Weight518.49 g/mol
Exact Mass518.03
IUPAC Name(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
SMILESCc1ccc2c(c1)S/C(=C\C=C\C=C\c1sc3cc(C)ccc3[n+]1C)N2C.[I-]
InChIInChI=1S/C23H23N2S2.HI/c1-16-10-12-18-20(14-16)26-22(24(18)3)8-6-5-7-9-23-25(4)19-13-11-17(2)15-21(19)27-23;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyYRAPDILEIKZVDP-UHFFFAOYSA-M
XLogP3.00
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(c1)S/C(=C\C=C\C=C\c1sc3cc(C)ccc3[n+]1C)N2C.[I-].
What is the InChIKey of (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?
The InChIKey is YRAPDILEIKZVDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2S2.HI/c1-16-10-12-18-20(14-16)26-22(24(18)3)8-6-5-7-9-23-25(4)19-13-11-17(2)15-21(19)27-23;/h5-15H,1-4H3;1H/q+1;/p-1.
What are the key properties of (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?
(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 has a molecular weight of 518.49 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6540448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).