2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid

C27H22FN2O2S+ — CID 14344139

About 2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid

2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid (PubChem CID 14344139) has the molecular formula C27H22FN2O2S+ and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid
• PubChem CID: 14344139
• Molecular Formula: C27H22FN2O2S+
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.14
• IUPAC Name: 2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid
• SMILES: CC[n+]1ccc(/C=C/C=C2\Sc3c(ccc4ccccc34)N2CC(=O)O)c2cccc(F)c21
• InChI: InChI=1S/C27H21FN2O2S/c1-2-29-16-15-19(20-10-6-11-22(28)26(20)29)8-5-12-24-30(17-25(31)32)23-14-13-18-7-3-4-9-21(18)27(23)33-24/h3-16H,2,17H2,1H3/p+1
• InChIKey: DEWSSYHBDNSWOT-UHFFFAOYSA-O
• XLogP: 5.99
• TPSA: 44.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid?

The IUPAC name of 2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid (CID 14344139) is 2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid?

The canonical SMILES for 2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid is CC[n+]1ccc(/C=C/C=C2\Sc3c(ccc4ccccc34)N2CC(=O)O)c2cccc(F)c21.

What is the InChIKey of 2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid?

The InChIKey is DEWSSYHBDNSWOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21FN2O2S/c1-2-29-16-15-19(20-10-6-11-22(28)26(20)29)8-5-12-24-30(17-25(31)32)23-14-13-18-7-3-4-9-21(18)27(23)33-24/h3-16H,2,17H2,1H3/p+1.

What are the key properties of 2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid?

2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid has a molecular weight of 457.55 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[(E)-3-(1-ethyl-8-fluoroquinolin-1-ium-4-yl)prop-2-enylidene]benzo[g][1,3]benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 14344139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).