2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C19H13ClFN3O2S — CID 3327505

IUPAC2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESN#CC(C(N)=O)=C1SC(Cc2ccccc2Cl)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C19H13ClFN3O2S/c20-15-4-2-1-3-11(15)9-16-18(26)24(13-7-5-12(21)6-8-13)19(27-16)14(10-22)17(23)25/h1-8,16H,9H2,(H2,23,25)
InChIKeyLDMGLVCJZSBNQV-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.39
Rot. Bonds4

About 2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 3327505) has the molecular formula C19H13ClFN3O2S and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

Compound Name2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
PubChem CID3327505
Molecular FormulaC19H13ClFN3O2S
Molecular Weight401.85 g/mol
Exact Mass401.04
IUPAC Name2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESN#CC(C(N)=O)=C1SC(Cc2ccccc2Cl)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C19H13ClFN3O2S/c20-15-4-2-1-3-11(15)9-16-18(26)24(13-7-5-12(21)6-8-13)19(27-16)14(10-22)17(23)25/h1-8,16H,9H2,(H2,23,25)
InChIKeyLDMGLVCJZSBNQV-UHFFFAOYSA-N
XLogP3.39
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.39
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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Related Compounds

(2E)-2-[(5S)-5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
CID 2003103
2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
CID 5155732
(2Z)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 41271927
(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 1177799
3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
CID 3326792
(2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 6060852
(2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
CID 98184996
2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide
CID 5195850
(2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 6256812
(2Z)-2-[(5R)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 41271944
(2Z)-2-[5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide
CID 18875628
(2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 2240455

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The IUPAC name of 2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 3327505) is 2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.
What is the SMILES notation for 2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The canonical SMILES for 2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is N#CC(C(N)=O)=C1SC(Cc2ccccc2Cl)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The InChIKey is LDMGLVCJZSBNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O2S/c20-15-4-2-1-3-11(15)9-16-18(26)24(13-7-5-12(21)6-8-13)19(27-16)14(10-22)17(23)25/h1-8,16H,9H2,(H2,23,25).
What are the key properties of 2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 401.85 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 3327505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).