(2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide

C28H24FN3O2S — CID 18875489

IUPAC(2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
SMILESCC(C)c1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C28H24FN3O2S/c1-18(2)20-10-14-23(15-11-20)32-27(34)25(16-19-8-12-21(29)13-9-19)35-28(32)24(17-30)26(33)31-22-6-4-3-5-7-22/h3-15,18,25H,16H2,1-2H3,(H,31,33)/b28-24-
InChIKeyOBGRWJYZXCJEBV-COOPMVRXSA-N
MW485.58 g/mol
LogP6.01
Rot. Bonds6

About (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide

(2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide (PubChem CID 18875489) has the molecular formula C28H24FN3O2S and a molecular weight of 485.58 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
PubChem CID18875489
Molecular FormulaC28H24FN3O2S
Molecular Weight485.58 g/mol
Exact Mass485.16
IUPAC Name(2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
SMILESCC(C)c1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C28H24FN3O2S/c1-18(2)20-10-14-23(15-11-20)32-27(34)25(16-19-8-12-21(29)13-9-19)35-28(32)24(17-30)26(33)31-22-6-4-3-5-7-22/h3-15,18,25H,16H2,1-2H3,(H,31,33)/b28-24-
InChIKeyOBGRWJYZXCJEBV-COOPMVRXSA-N
XLogP6.01
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide?
The IUPAC name of (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide (CID 18875489) is (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide is CC(C)c1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide?
The InChIKey is OBGRWJYZXCJEBV-COOPMVRXSA-N. The full InChI is InChI=1S/C28H24FN3O2S/c1-18(2)20-10-14-23(15-11-20)32-27(34)25(16-19-8-12-21(29)13-9-19)35-28(32)24(17-30)26(33)31-22-6-4-3-5-7-22/h3-15,18,25H,16H2,1-2H3,(H,31,33)/b28-24-.
What are the key properties of (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide?
(2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide has a molecular weight of 485.58 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide is sourced from PubChem (CID 18875489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).