2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate

C25H24ClN2O2S+ — CID 164820531

About 2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate

2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate (PubChem CID 164820531) has the molecular formula C25H24ClN2O2S+ and a molecular weight of 452.00 g/mol. Its IUPAC name is 2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate
• PubChem CID: 164820531
• Molecular Formula: C25H24ClN2O2S+
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.12
• IUPAC Name: 2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate
• SMILES: CCN1/C(=C/C=C/c2cc[n+](CCOC(C)=O)c3ccccc23)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C25H24ClN2O2S/c1-3-28-23-17-20(26)11-12-24(23)31-25(28)10-6-7-19-13-14-27(15-16-30-18(2)29)22-9-5-4-8-21(19)22/h4-14,17H,3,15-16H2,1-2H3/q+1
• InChIKey: JTHCCRAHIBOTKM-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 33.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate?

The IUPAC name of 2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate (CID 164820531) is 2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate.

What is the SMILES notation for 2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate?

The canonical SMILES for 2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate is CCN1/C(=C/C=C/c2cc[n+](CCOC(C)=O)c3ccccc23)Sc2ccc(Cl)cc21.

What is the InChIKey of 2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate?

The InChIKey is JTHCCRAHIBOTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN2O2S/c1-3-28-23-17-20(26)11-12-24(23)31-25(28)10-6-7-19-13-14-27(15-16-30-18(2)29)22-9-5-4-8-21(19)22/h4-14,17H,3,15-16H2,1-2H3/q+1.

What are the key properties of 2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate?

2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate has a molecular weight of 452.00 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethyl acetate is sourced from PubChem (CID 164820531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).