(2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole

C20H26N3S3+ — CID 58082001

IUPAC(2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole
SMILESCC1=CS/C(=C\C=C(\C=C\c2scc(C)[n+]2C)C2SC=C(C)N2C)N1C
InChIInChI=1S/C20H26N3S3/c1-14-11-24-18(21(14)4)9-7-17(20-23(6)16(3)13-26-20)8-10-19-22(5)15(2)12-25-19/h7-13,20H,1-6H3/q+1
InChIKeyRFGSGCJKNHKSJL-UHFFFAOYSA-N
MW404.65 g/mol
LogP5.07
Rot. Bonds4

About (2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole

(2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole (PubChem CID 58082001) has the molecular formula C20H26N3S3+ and a molecular weight of 404.65 g/mol. Its IUPAC name is (2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name(2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole
PubChem CID58082001
Molecular FormulaC20H26N3S3+
Molecular Weight404.65 g/mol
Exact Mass404.13
IUPAC Name(2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole
SMILESCC1=CS/C(=C\C=C(\C=C\c2scc(C)[n+]2C)C2SC=C(C)N2C)N1C
InChIInChI=1S/C20H26N3S3/c1-14-11-24-18(21(14)4)9-7-17(20-23(6)16(3)13-26-20)8-10-19-22(5)15(2)12-25-19/h7-13,20H,1-6H3/q+1
InChIKeyRFGSGCJKNHKSJL-UHFFFAOYSA-N
XLogP5.07
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.65
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole?
The IUPAC name of (2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole (CID 58082001) is (2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole.
What is the SMILES notation for (2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole?
The canonical SMILES for (2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole is CC1=CS/C(=C\C=C(\C=C\c2scc(C)[n+]2C)C2SC=C(C)N2C)N1C.
What is the InChIKey of (2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole?
The InChIKey is RFGSGCJKNHKSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3S3/c1-14-11-24-18(21(14)4)9-7-17(20-23(6)16(3)13-26-20)8-10-19-22(5)15(2)12-25-19/h7-13,20H,1-6H3/q+1.
What are the key properties of (2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole?
(2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole has a molecular weight of 404.65 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole is sourced from PubChem (CID 58082001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).