(5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18I2N2O5S2 — CID 126085732

About (5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126085732) has the molecular formula C22H18I2N2O5S2 and a molecular weight of 708.34 g/mol. Its IUPAC name is (5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126085732
• Molecular Formula: C22H18I2N2O5S2
• Molecular Weight: 708.34 g/mol
• Exact Mass: 707.87
• IUPAC Name: (5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)SC(=S)N1C[C@H]1CCCO1
• InChI: InChI=1S/C22H18I2N2O5S2/c23-17-8-14(10-19-21(27)25(22(32)33-19)11-16-5-2-6-30-16)9-18(24)20(17)31-12-13-3-1-4-15(7-13)26(28)29/h1,3-4,7-10,16H,2,5-6,11-12H2/b19-10-/t16-/m1/s1
• InChIKey: AYVCUMNDGWAUJP-DZGUVLCISA-N
• XLogP: 5.76
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.34
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126085732) is (5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)SC(=S)N1C[C@H]1CCCO1.

What is the InChIKey of (5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AYVCUMNDGWAUJP-DZGUVLCISA-N. The full InChI is InChI=1S/C22H18I2N2O5S2/c23-17-8-14(10-19-21(27)25(22(32)33-19)11-16-5-2-6-30-16)9-18(24)20(17)31-12-13-3-1-4-15(7-13)26(28)29/h1,3-4,7-10,16H,2,5-6,11-12H2/b19-10-/t16-/m1/s1.

What are the key properties of (5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 708.34 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126085732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).