2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C37H28N4O3S2 — CID 90022837

About 2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 90022837) has the molecular formula C37H28N4O3S2 and a molecular weight of 640.79 g/mol. Its IUPAC name is 2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 90022837
• Molecular Formula: C37H28N4O3S2
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.16
• IUPAC Name: 2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)C(=Cc2ccc(N(N=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc3)cc2)SC1=S
• InChI: InChI=1S/C37H28N4O3S2/c42-35(43)26-39-36(44)34(46-37(39)45)24-27-16-22-33(23-17-27)41(32-14-8-3-9-15-32)38-25-28-18-20-31(21-19-28)40(29-10-4-1-5-11-29)30-12-6-2-7-13-30/h1-25H,26H2,(H,42,43)
• InChIKey: HBNXNJHMUWJRRD-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 90022837) is 2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)C(=Cc2ccc(N(N=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc3)cc2)SC1=S.

What is the InChIKey of 2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is HBNXNJHMUWJRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O3S2/c42-35(43)26-39-36(44)34(46-37(39)45)24-27-16-22-33(23-17-27)41(32-14-8-3-9-15-32)38-25-28-18-20-31(21-19-28)40(29-10-4-1-5-11-29)30-12-6-2-7-13-30/h1-25H,26H2,(H,42,43).

What are the key properties of 2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 640.79 g/mol, XLogP of 8.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 90022837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).