[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate

C31H25ClF3N2O2PS — CID 72736188

IUPAC[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate
SMILESCc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C/C=C/c1ccc(Cl)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H25ClN2PS.C2HF3O2/c1-23-29(33(34,26-12-4-2-5-13-26)27-14-6-3-7-15-27)32-21-9-8-16-28(32)31(23)22-10-11-24-17-19-25(30)20-18-24;3-2(4,5)1(6)7/h2-21H,22H2,1H3;(H,6,7)/q+1;/p-1/b11-10+;
InChIKeyQICUXDWYSSPUMQ-ASTDGNLGSA-M
MW613.04 g/mol
LogP4.96
Rot. Bonds6

About [1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate

[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate (PubChem CID 72736188) has the molecular formula C31H25ClF3N2O2PS and a molecular weight of 613.04 g/mol. Its IUPAC name is [1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate
PubChem CID72736188
Molecular FormulaC31H25ClF3N2O2PS
Molecular Weight613.04 g/mol
Exact Mass612.10
IUPAC Name[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate
SMILESCc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C/C=C/c1ccc(Cl)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H25ClN2PS.C2HF3O2/c1-23-29(33(34,26-12-4-2-5-13-26)27-14-6-3-7-15-27)32-21-9-8-16-28(32)31(23)22-10-11-24-17-19-25(30)20-18-24;3-2(4,5)1(6)7/h2-21H,22H2,1H3;(H,6,7)/q+1;/p-1/b11-10+;
InChIKeyQICUXDWYSSPUMQ-ASTDGNLGSA-M
XLogP4.96
TPSA49.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.04
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Saripidem
CID 3058746
4-(3-((4-Chlorophenyl)methyl)-6-chloroimidazo(4,5-b)pyridin-2-yl)-3,3-dimethylbutanoic acid
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2-(4-Chlorophenyl)imidazo(1,2-a)pyridine
CID 745769
3-(Diphenylphosphinothioyl)-2-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]imidazo[1,2-a]pyridiniumbromide
CID 46930969
ML154 cation
CID 44634573
(4-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24745529
6-(4-Chlorophenyl)-2-phenylimidazo[1,2-a]pyridine
CID 58880630
2-(4-Chlorophenyl)-8-methylimidazo[1,2-a]pyridine
CID 3703860
[2-Methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-lambda5-phosphane bromide
CID 46930971
[2-Methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-lambda5-phosphane;2,2,2-trifluoroacetate
CID 72735981
[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dimethylmethanamine
CID 4302692
8-Chloro-2-phenyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 2725829

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate?
The IUPAC name of [1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate (CID 72736188) is [1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate is Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C/C=C/c1ccc(Cl)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate?
The InChIKey is QICUXDWYSSPUMQ-ASTDGNLGSA-M. The full InChI is InChI=1S/C29H25ClN2PS.C2HF3O2/c1-23-29(33(34,26-12-4-2-5-13-26)27-14-6-3-7-15-27)32-21-9-8-16-28(32)31(23)22-10-11-24-17-19-25(30)20-18-24;3-2(4,5)1(6)7/h2-21H,22H2,1H3;(H,6,7)/q+1;/p-1/b11-10+;.
What are the key properties of [1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate?
[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate has a molecular weight of 613.04 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-2-methylimidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate is sourced from PubChem (CID 72736188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).