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

C26H19ClFN3O2S — CID 1177654

IUPAC(2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)/C(C#N)=C2\S[C@@H](Cc3cccc(Cl)c3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H19ClFN3O2S/c1-16-5-9-20(10-6-16)30-24(32)22(15-29)26-31(21-11-7-19(28)8-12-21)25(33)23(34-26)14-17-3-2-4-18(27)13-17/h2-13,23H,14H2,1H3,(H,30,32)/b26-22-/t23-/m0/s1
InChIKeyDFIGKHHWVHIIPP-YDYXIROLSA-N
MW491.98 g/mol
LogP5.85
Rot. Bonds5

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

(2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide (PubChem CID 1177654) has the molecular formula C26H19ClFN3O2S and a molecular weight of 491.98 g/mol. Its IUPAC name is (2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
PubChem CID1177654
Molecular FormulaC26H19ClFN3O2S
Molecular Weight491.98 g/mol
Exact Mass491.09
IUPAC Name(2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)/C(C#N)=C2\S[C@@H](Cc3cccc(Cl)c3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H19ClFN3O2S/c1-16-5-9-20(10-6-16)30-24(32)22(15-29)26-31(21-11-7-19(28)8-12-21)25(33)23(34-26)14-17-3-2-4-18(27)13-17/h2-13,23H,14H2,1H3,(H,30,32)/b26-22-/t23-/m0/s1
InChIKeyDFIGKHHWVHIIPP-YDYXIROLSA-N
XLogP5.85
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 55.85
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 (2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide?
The IUPAC name of (2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide (CID 1177654) is (2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide.
What is the SMILES notation for (2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide?
The canonical SMILES for (2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)/C(C#N)=C2\S[C@@H](Cc3cccc(Cl)c3)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of (2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide?
The InChIKey is DFIGKHHWVHIIPP-YDYXIROLSA-N. The full InChI is InChI=1S/C26H19ClFN3O2S/c1-16-5-9-20(10-6-16)30-24(32)22(15-29)26-31(21-11-7-19(28)8-12-21)25(33)23(34-26)14-17-3-2-4-18(27)13-17/h2-13,23H,14H2,1H3,(H,30,32)/b26-22-/t23-/m0/s1.
What are the key properties of (2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide?
(2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide has a molecular weight of 491.98 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5S)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1177654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).