(2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole

C23H21N4O3S2+ — CID 59832347

About (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole

(2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole (PubChem CID 59832347) has the molecular formula C23H21N4O3S2+ and a molecular weight of 465.58 g/mol. Its IUPAC name is (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole
• PubChem CID: 59832347
• Molecular Formula: C23H21N4O3S2+
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.10
• IUPAC Name: (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole
• SMILES: CN1/C(=C\c2cc(-c3nccn3C)[n+](C)c3ccccc23)Sc2ccc(SOOO)cc21
• InChI: InChI=1S/C23H20N4O3S2/c1-25-11-10-24-23(25)20-12-15(17-6-4-5-7-18(17)26(20)2)13-22-27(3)19-14-16(32-30-29-28)8-9-21(19)31-22/h4-14H,1-3H3/p+1
• InChIKey: PUVVVSIEHCQCNP-UHFFFAOYSA-O
• XLogP: 5.03
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole?

The IUPAC name of (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole (CID 59832347) is (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole.

What is the SMILES notation for (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole?

The canonical SMILES for (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole is CN1/C(=C\c2cc(-c3nccn3C)[n+](C)c3ccccc23)Sc2ccc(SOOO)cc21.

What is the InChIKey of (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole?

The InChIKey is PUVVVSIEHCQCNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N4O3S2/c1-25-11-10-24-23(25)20-12-15(17-6-4-5-7-18(17)26(20)2)13-22-27(3)19-14-16(32-30-29-28)8-9-21(19)31-22/h4-14H,1-3H3/p+1.

What are the key properties of (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole?

(2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole has a molecular weight of 465.58 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 59832347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).