2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate

C30H26N2O3S — CID 164820499

About 2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate

2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate (PubChem CID 164820499) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
• PubChem CID: 164820499
• Molecular Formula: C30H26N2O3S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.17
• IUPAC Name: 2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
• SMILES: COC(=O)c1ccc(C[n+]2ccc(/C=C/C=C3\Sc4ccccc4N3CC[O-])c3ccccc32)cc1
• InChI: InChI=1S/C30H26N2O3S/c1-35-30(34)24-15-13-22(14-16-24)21-31-18-17-23(25-8-2-3-9-26(25)31)7-6-12-29-32(19-20-33)27-10-4-5-11-28(27)36-29/h2-18H,19-21H2,1H3
• InChIKey: FTAGHIOFDXHWTA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate?

The IUPAC name of 2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate (CID 164820499) is 2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate.

What is the SMILES notation for 2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate?

The canonical SMILES for 2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate is COC(=O)c1ccc(C[n+]2ccc(/C=C/C=C3\Sc4ccccc4N3CC[O-])c3ccccc32)cc1.

What is the InChIKey of 2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate?

The InChIKey is FTAGHIOFDXHWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-35-30(34)24-15-13-22(14-16-24)21-31-18-17-23(25-8-2-3-9-26(25)31)7-6-12-29-32(19-20-33)27-10-4-5-11-28(27)36-29/h2-18H,19-21H2,1H3.

What are the key properties of 2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate?

2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate has a molecular weight of 494.62 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate is sourced from PubChem (CID 164820499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).