3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol

C30H27N4S2+ — CID 173477674

About 3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol

3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol (PubChem CID 173477674) has the molecular formula C30H27N4S2+ and a molecular weight of 507.71 g/mol. Its IUPAC name is 3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol.

Molecular Properties

• Compound Name: 3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol
• PubChem CID: 173477674
• Molecular Formula: C30H27N4S2+
• Molecular Weight: 507.71 g/mol
• Exact Mass: 507.17
• IUPAC Name: 3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol
• SMILES: C[n+]1c(-c2nccn2-c2ccccc2)cc(C=C2Sc3ccccc3N2CCCS)c2ccccc21
• InChI: InChI=1S/C30H26N4S2/c1-32-25-13-6-5-12-24(25)22(20-27(32)30-31-16-18-33(30)23-10-3-2-4-11-23)21-29-34(17-9-19-35)26-14-7-8-15-28(26)36-29/h2-8,10-16,18,20-21H,9,17,19H2,1H3/p+1
• InChIKey: XBNFRUFHOYLQGB-UHFFFAOYSA-O
• XLogP: 6.75
• TPSA: 24.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.71
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol?

The IUPAC name of 3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol (CID 173477674) is 3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol.

What is the SMILES notation for 3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol?

The canonical SMILES for 3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol is C[n+]1c(-c2nccn2-c2ccccc2)cc(C=C2Sc3ccccc3N2CCCS)c2ccccc21.

What is the InChIKey of 3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol?

The InChIKey is XBNFRUFHOYLQGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H26N4S2/c1-32-25-13-6-5-12-24(25)22(20-27(32)30-31-16-18-33(30)23-10-3-2-4-11-23)21-29-34(17-9-19-35)26-14-7-8-15-28(26)36-29/h2-8,10-16,18,20-21H,9,17,19H2,1H3/p+1.

What are the key properties of 3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol?

3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol has a molecular weight of 507.71 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol is sourced from PubChem (CID 173477674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).