2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione

C33H24N2O3S — CID 20617878

About 2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione

2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione (PubChem CID 20617878) has the molecular formula C33H24N2O3S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione
• PubChem CID: 20617878
• Molecular Formula: C33H24N2O3S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.15
• IUPAC Name: 2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione
• SMILES: CCn1c(=C2C(=O)c3ccccc3C2=O)s/c(=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1=O
• InChI: InChI=1S/C33H24N2O3S/c1-2-34-32(38)28(39-33(34)29-30(36)26-15-9-10-16-27(26)31(29)37)21-22-17-19-25(20-18-22)35(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-21H,2H2,1H3/b28-21-
• InChIKey: DJMXJKQIHVLOKT-HFTWOUSFSA-N
• XLogP: 5.46
• TPSA: 59.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione?

The IUPAC name of 2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione (CID 20617878) is 2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione.

What is the SMILES notation for 2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione?

The canonical SMILES for 2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione is CCn1c(=C2C(=O)c3ccccc3C2=O)s/c(=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1=O.

What is the InChIKey of 2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione?

The InChIKey is DJMXJKQIHVLOKT-HFTWOUSFSA-N. The full InChI is InChI=1S/C33H24N2O3S/c1-2-34-32(38)28(39-33(34)29-30(36)26-15-9-10-16-27(26)31(29)37)21-22-17-19-25(20-18-22)35(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-21H,2H2,1H3/b28-21-.

What are the key properties of 2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione?

2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione has a molecular weight of 528.63 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-3-ethyl-4-oxo-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]indene-1,3-dione is sourced from PubChem (CID 20617878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).