2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C40H31NO5S2 — CID 174918304

About 2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 174918304) has the molecular formula C40H31NO5S2 and a molecular weight of 669.82 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 174918304
• Molecular Formula: C40H31NO5S2
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.16
• IUPAC Name: 2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: COc1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(/C=C4/SC(=S)N(CC(=O)O)C4=O)cc3)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H31NO5S2/c1-45-33-20-16-31(17-21-33)38(32-18-22-34(46-2)23-19-32)37(29-6-4-3-5-7-29)30-14-12-28(13-15-30)27-10-8-26(9-11-27)24-35-39(44)41(25-36(42)43)40(47)48-35/h3-24H,25H2,1-2H3,(H,42,43)/b35-24+
• InChIKey: FYEBPNSYVHPFJN-JWHWKPFMSA-N
• XLogP: 8.66
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	8.66
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 174918304) is 2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COc1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(/C=C4/SC(=S)N(CC(=O)O)C4=O)cc3)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is FYEBPNSYVHPFJN-JWHWKPFMSA-N. The full InChI is InChI=1S/C40H31NO5S2/c1-45-33-20-16-31(17-21-33)38(32-18-22-34(46-2)23-19-32)37(29-6-4-3-5-7-29)30-14-12-28(13-15-30)27-10-8-26(9-11-27)24-35-39(44)41(25-36(42)43)40(47)48-35/h3-24H,25H2,1-2H3,(H,42,43)/b35-24+.

What are the key properties of 2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 669.82 g/mol, XLogP of 8.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 174918304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).