2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid

C31H37N2O3S+ — CID 71129440

About 2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid

2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid (PubChem CID 71129440) has the molecular formula C31H37N2O3S+ and a molecular weight of 517.72 g/mol. Its IUPAC name is 2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid
• PubChem CID: 71129440
• Molecular Formula: C31H37N2O3S+
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid
• SMILES: CC[n+]1c(C(C)(C)C=CC(C)(C)/C=C2\Sc3cc(OC)ccc3N2C(C)C(=O)O)ccc2ccccc21
• InChI: InChI=1S/C31H36N2O3S/c1-8-32-24-12-10-9-11-22(24)13-16-27(32)31(5,6)18-17-30(3,4)20-28-33(21(2)29(34)35)25-15-14-23(36-7)19-26(25)37-28/h9-21H,8H2,1-7H3/p+1/b18-17?,28-20-
• InChIKey: PHLFGCJABAPSQI-CPNYYCNKSA-O
• XLogP: 6.94
• TPSA: 53.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid?

The IUPAC name of 2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid (CID 71129440) is 2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid.

What is the SMILES notation for 2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid?

The canonical SMILES for 2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid is CC[n+]1c(C(C)(C)C=CC(C)(C)/C=C2\Sc3cc(OC)ccc3N2C(C)C(=O)O)ccc2ccccc21.

What is the InChIKey of 2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid?

The InChIKey is PHLFGCJABAPSQI-CPNYYCNKSA-O. The full InChI is InChI=1S/C31H36N2O3S/c1-8-32-24-12-10-9-11-22(24)13-16-27(32)31(5,6)18-17-30(3,4)20-28-33(21(2)29(34)35)25-15-14-23(36-7)19-26(25)37-28/h9-21H,8H2,1-7H3/p+1/b18-17?,28-20-.

What are the key properties of 2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid?

2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid has a molecular weight of 517.72 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[5-(1-ethylquinolin-1-ium-2-yl)-2,2,5-trimethylhex-3-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]propanoic acid is sourced from PubChem (CID 71129440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).