(2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile

C24H21FN2O2S — CID 8862137

IUPAC(2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile
SMILESCCCCn1c(=O)/c(=C\c2cccc(C)c2)s/c1=C(/C#N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FN2O2S/c1-3-4-12-27-23(29)21(14-17-7-5-6-16(2)13-17)30-24(27)20(15-26)22(28)18-8-10-19(25)11-9-18/h5-11,13-14H,3-4,12H2,1-2H3/b21-14+,24-20-
InChIKeyKJJKXZUORBFZII-XVXXCEHASA-N
MW420.51 g/mol
LogP3.54
Rot. Bonds6

About (2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile

(2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile (PubChem CID 8862137) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is (2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile
PubChem CID8862137
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name(2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile
SMILESCCCCn1c(=O)/c(=C\c2cccc(C)c2)s/c1=C(/C#N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FN2O2S/c1-3-4-12-27-23(29)21(14-17-7-5-6-16(2)13-17)30-24(27)20(15-26)22(28)18-8-10-19(25)11-9-18/h5-11,13-14H,3-4,12H2,1-2H3/b21-14+,24-20-
InChIKeyKJJKXZUORBFZII-XVXXCEHASA-N
XLogP3.54
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2E)-2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
CID 2401731
3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
CID 74444055
2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
CID 5140180
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652974
2-[(5Z)-3-(3-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8862169
2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
CID 3453406
(2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-(4-propylphenyl)propanenitrile
CID 6160883
2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium
CID 9393898
2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652801
methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 5107677
(2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2372012
4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid
CID 2443884

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of (2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile (CID 8862137) is (2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for (2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for (2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile is CCCCn1c(=O)/c(=C\c2cccc(C)c2)s/c1=C(/C#N)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is KJJKXZUORBFZII-XVXXCEHASA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-3-4-12-27-23(29)21(14-17-7-5-6-16(2)13-17)30-24(27)20(15-26)22(28)18-8-10-19(25)11-9-18/h5-11,13-14H,3-4,12H2,1-2H3/b21-14+,24-20-.
What are the key properties of (2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile?
(2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 420.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 8862137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).