3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde

C30H27NO6S2 — CID 2871917

About 3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde

3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde (PubChem CID 2871917) has the molecular formula C30H27NO6S2 and a molecular weight of 561.68 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde
• PubChem CID: 2871917
• Molecular Formula: C30H27NO6S2
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.13
• IUPAC Name: 3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde
• SMILES: C=CCN1C(=O)C(=Cc2ccc(OCc3ccc(COc4ccc(C=O)cc4OC)cc3)c(OC)c2)SC1=S
• InChI: InChI=1S/C30H27NO6S2/c1-4-13-31-29(33)28(39-30(31)38)16-22-9-11-24(26(14-22)34-2)36-18-20-5-7-21(8-6-20)19-37-25-12-10-23(17-32)15-27(25)35-3/h4-12,14-17H,1,13,18-19H2,2-3H3
• InChIKey: SPZSWEZBDHDVTA-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 74.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde?

The IUPAC name of 3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde (CID 2871917) is 3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde.

What is the SMILES notation for 3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde?

The canonical SMILES for 3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde is C=CCN1C(=O)C(=Cc2ccc(OCc3ccc(COc4ccc(C=O)cc4OC)cc3)c(OC)c2)SC1=S.

What is the InChIKey of 3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde?

The InChIKey is SPZSWEZBDHDVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO6S2/c1-4-13-31-29(33)28(39-30(31)38)16-22-9-11-24(26(14-22)34-2)36-18-20-5-7-21(8-6-20)19-37-25-12-10-23(17-32)15-27(25)35-3/h4-12,14-17H,1,13,18-19H2,2-3H3.

What are the key properties of 3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde?

3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde has a molecular weight of 561.68 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[4-[[2-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 2871917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).