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

C25H15Cl3FN3O2S — CID 98184996

IUPAC(2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
SMILESN#C/C(C(=O)Nc1ccc(F)cc1)=C1\S[C@@H](Cc2cc(Cl)ccc2Cl)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C25H15Cl3FN3O2S/c26-15-1-8-19(9-2-15)32-24(34)22(12-14-11-16(27)3-10-21(14)28)35-25(32)20(13-30)23(33)31-18-6-4-17(29)5-7-18/h1-11,22H,12H2,(H,31,33)/b25-20+/t22-/m0/s1
InChIKeyODMWGIGFRIUQDD-KVHSSYOWSA-N
MW546.84 g/mol
LogP6.85
Rot. Bonds5

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

(2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide (PubChem CID 98184996) has the molecular formula C25H15Cl3FN3O2S and a molecular weight of 546.84 g/mol. Its IUPAC name is (2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
PubChem CID98184996
Molecular FormulaC25H15Cl3FN3O2S
Molecular Weight546.84 g/mol
Exact Mass544.99
IUPAC Name(2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
SMILESN#C/C(C(=O)Nc1ccc(F)cc1)=C1\S[C@@H](Cc2cc(Cl)ccc2Cl)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C25H15Cl3FN3O2S/c26-15-1-8-19(9-2-15)32-24(34)22(12-14-11-16(27)3-10-21(14)28)35-25(32)20(13-30)23(33)31-18-6-4-17(29)5-7-18/h1-11,22H,12H2,(H,31,33)/b25-20+/t22-/m0/s1
InChIKeyODMWGIGFRIUQDD-KVHSSYOWSA-N
XLogP6.85
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 56.85
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 (2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide?
The IUPAC name of (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) is (2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide?
The canonical SMILES for (2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide is N#C/C(C(=O)Nc1ccc(F)cc1)=C1\S[C@@H](Cc2cc(Cl)ccc2Cl)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide?
The InChIKey is ODMWGIGFRIUQDD-KVHSSYOWSA-N. The full InChI is InChI=1S/C25H15Cl3FN3O2S/c26-15-1-8-19(9-2-15)32-24(34)22(12-14-11-16(27)3-10-21(14)28)35-25(32)20(13-30)23(33)31-18-6-4-17(29)5-7-18/h1-11,22H,12H2,(H,31,33)/b25-20+/t22-/m0/s1.
What are the key properties of (2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide?
(2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide has a molecular weight of 546.84 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 98184996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).