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

IUPACN-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline
SMILESCC[n+]1c(C=CC2=C(Cl)C(=CNc3cccc(C(F)(F)F)c3)CC2)sc2ccccc21
InChIInChI=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
InChIKeyBDZSBEQHANIXCU-UHFFFAOYSA-O
MW461.96 g/mol
LogP7.52
Rot. Bonds5

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 NameN-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline
PubChem CID102077466
Molecular FormulaC24H21ClF3N2S+
Molecular Weight461.96 g/mol
Exact Mass461.11
IUPAC NameN-[[2-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]methyl]-3-(trifluoromethyl)aniline
SMILESCC[n+]1c(C=CC2=C(Cl)C(=CNc3cccc(C(F)(F)F)c3)CC2)sc2ccccc21
InChIInChI=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
InChIKeyBDZSBEQHANIXCU-UHFFFAOYSA-O
XLogP7.52
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.96
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate
CID 43833423
2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 90797113
2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 118556172
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide
CID 45125435
2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-diethylcyclopenten-1-amine
CID 54122184
2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 59953972
3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide
CID 67743863
2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 6911981
2-[3-(3-benzyl-5-chloro-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 72533045
3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 1186087
[4-propyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
CID 58496121

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).