(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide

C20H15ClFN3O2S — CID 1177729

IUPAC(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1\S[C@@H](Cc2ccc(F)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClFN3O2S/c1-24-18(26)16(11-23)20-25(15-8-4-13(21)5-9-15)19(27)17(28-20)10-12-2-6-14(22)7-3-12/h2-9,17H,10H2,1H3,(H,24,26)/b20-16-/t17-/m0/s1
InChIKeyNWPCTIUGNOOABZ-IMGOXIFKSA-N
MW415.88 g/mol
LogP3.65
Rot. Bonds4

About (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide

(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (PubChem CID 1177729) has the molecular formula C20H15ClFN3O2S and a molecular weight of 415.88 g/mol. Its IUPAC name is (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
PubChem CID1177729
Molecular FormulaC20H15ClFN3O2S
Molecular Weight415.88 g/mol
Exact Mass415.06
IUPAC Name(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1\S[C@@H](Cc2ccc(F)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClFN3O2S/c1-24-18(26)16(11-23)20-25(15-8-4-13(21)5-9-15)19(27)17(28-20)10-12-2-6-14(22)7-3-12/h2-9,17H,10H2,1H3,(H,24,26)/b20-16-/t17-/m0/s1
InChIKeyNWPCTIUGNOOABZ-IMGOXIFKSA-N
XLogP3.65
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.65
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-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The IUPAC name of (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (CID 1177729) is (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.
What is the SMILES notation for (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The canonical SMILES for (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is CNC(=O)/C(C#N)=C1\S[C@@H](Cc2ccc(F)cc2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The InChIKey is NWPCTIUGNOOABZ-IMGOXIFKSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S/c1-24-18(26)16(11-23)20-25(15-8-4-13(21)5-9-15)19(27)17(28-20)10-12-2-6-14(22)7-3-12/h2-9,17H,10H2,1H3,(H,24,26)/b20-16-/t17-/m0/s1.
What are the key properties of (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide has a molecular weight of 415.88 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is sourced from PubChem (CID 1177729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).