N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C25H15I2N3O3S2 — CID 6002921

About N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 6002921) has the molecular formula C25H15I2N3O3S2 and a molecular weight of 723.36 g/mol. Its IUPAC name is N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 6002921
• Molecular Formula: C25H15I2N3O3S2
• Molecular Weight: 723.36 g/mol
• Exact Mass: 722.86
• IUPAC Name: N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: N#Cc1ccccc1COc1c(I)cc(I)cc1/C=C1/SC(=S)N(NC(=O)c2ccccc2)C1=O
• InChI: InChI=1S/C25H15I2N3O3S2/c26-19-10-18(22(20(27)12-19)33-14-17-9-5-4-8-16(17)13-28)11-21-24(32)30(25(34)35-21)29-23(31)15-6-2-1-3-7-15/h1-12H,14H2,(H,29,31)/b21-11+
• InChIKey: CTVVSQPDMNLENN-SRZZPIQSSA-N
• XLogP: 5.89
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.36
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 6002921) is N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is N#Cc1ccccc1COc1c(I)cc(I)cc1/C=C1/SC(=S)N(NC(=O)c2ccccc2)C1=O.

What is the InChIKey of N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is CTVVSQPDMNLENN-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H15I2N3O3S2/c26-19-10-18(22(20(27)12-19)33-14-17-9-5-4-8-16(17)13-28)11-21-24(32)30(25(34)35-21)29-23(31)15-6-2-1-3-7-15/h1-12H,14H2,(H,29,31)/b21-11+.

What are the key properties of N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 723.36 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 6002921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).