N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline

C₂₄H₂₁ClF₃N₂S+ — CID 102077466

About N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline

N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline (PubChem CID 102077466) has the molecular formula C₂₄H₂₁ClF₃N₂S+ and a molecular weight of 461.96 g/mol. Its IUPAC name is N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline
• PubChem CID: 102077466
• Molecular Formula: C₂₄H₂₁ClF₃N₂S+
• Molecular Weight: 461.96 g/mol
• Exact Mass: 461.11
• IUPAC Name: N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline
• SMILES: CC[n+]1c(C=CC2=C(Cl)C(=CNc3cccc(C(F)(F)F)c3)CC2)sc2ccccc21
• InChI: InChI=1S/C24H20ClF3N2S/c1-2-30-20-8-3-4-9-21(20)31-22(30)13-12-16-10-11-17(23(16)25)15-29-19-7-5-6-18(14-19)24(26,27)28/h3-9,12-15H,2,10-11H2,1H3/p+1
• InChIKey: BDZSBEQHANIXCU-UHFFFAOYSA-O
• XLogP: 7.52
• TPSA: 15.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.96
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline?

The IUPAC name of N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline (CID 102077466) is N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline.

What is the SMILES notation for N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline?

The canonical SMILES for N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline is CC[n+]1c(C=CC2=C(Cl)C(=CNc3cccc(C(F)(F)F)c3)CC2)sc2ccccc21.

What is the InChIKey of N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline?

The InChIKey is BDZSBEQHANIXCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20ClF3N2S/c1-2-30-20-8-3-4-9-21(20)31-22(30)13-12-16-10-11-17(23(16)25)15-29-19-7-5-6-18(14-19)24(26,27)28/h3-9,12-15H,2,10-11H2,1H3/p+1.

What are the key properties of N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline?

N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 461.96 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 102077466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102077466 — identifiers, structure, computed properties (public domain)

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