2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C24H21IN2O4S2 — CID 126086283

About 2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126086283) has the molecular formula C24H21IN2O4S2 and a molecular weight of 592.48 g/mol. Its IUPAC name is 2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126086283
• Molecular Formula: C24H21IN2O4S2
• Molecular Weight: 592.48 g/mol
• Exact Mass: 592.00
• IUPAC Name: 2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C24H21IN2O4S2/c1-29-20-10-15(9-19(25)22(20)31-14-17-6-3-2-5-16(17)12-26)11-21-23(28)27(24(32)33-21)13-18-7-4-8-30-18/h2-3,5-6,9-11,18H,4,7-8,13-14H2,1H3/b21-11-/t18-/m1/s1
• InChIKey: KDQUTVXOQPVHOH-UTYYKHSJSA-N
• XLogP: 5.13
• TPSA: 71.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.48
LogP ≤ 5	5.13
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126086283) is 2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(I)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is KDQUTVXOQPVHOH-UTYYKHSJSA-N. The full InChI is InChI=1S/C24H21IN2O4S2/c1-29-20-10-15(9-19(25)22(20)31-14-17-6-3-2-5-16(17)12-26)11-21-23(28)27(24(32)33-21)13-18-7-4-8-30-18/h2-3,5-6,9-11,18H,4,7-8,13-14H2,1H3/b21-11-/t18-/m1/s1.

What are the key properties of 2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 592.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126086283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).