2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C48H32N4O9S9 — CID 88946266

About 2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 88946266) has the molecular formula C48H32N4O9S9 and a molecular weight of 1097.41 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 88946266
• Molecular Formula: C48H32N4O9S9
• Molecular Weight: 1097.41 g/mol
• Exact Mass: 1095.97
• IUPAC Name: 2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(N(c4ccc(-c5ccc(/C=C6/SC(=S)N(CC(=O)O)C6=O)s5)cc4)c4ccc(-c5ccc(/C=C6/SC(=S)N(CC(=O)O)C6O)s5)cc4)cc3)s2)SC1=S
• InChI: InChI=1S/C48H32N4O9S9/c53-40(54)22-49-43(59)37(68-46(49)62)19-31-13-16-34(65-31)25-1-7-28(8-2-25)52(29-9-3-26(4-10-29)35-17-14-32(66-35)20-38-44(60)50(23-41(55)56)47(63)69-38)30-11-5-27(6-12-30)36-18-15-33(67-36)21-39-45(61)51(24-42(57)58)48(64)70-39/h1-21,43,59H,22-24H2,(H,53,54)(H,55,56)(H,57,58)/b37-19+,38-20-,39-21+
• InChIKey: BRDNFTNRWKTNOF-GSORCKRVSA-N
• XLogP: 10.99
• TPSA: 179.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.41
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 88946266) is 2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(N(c4ccc(-c5ccc(/C=C6/SC(=S)N(CC(=O)O)C6=O)s5)cc4)c4ccc(-c5ccc(/C=C6/SC(=S)N(CC(=O)O)C6O)s5)cc4)cc3)s2)SC1=S.

What is the InChIKey of 2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is BRDNFTNRWKTNOF-GSORCKRVSA-N. The full InChI is InChI=1S/C48H32N4O9S9/c53-40(54)22-49-43(59)37(68-46(49)62)19-31-13-16-34(65-31)25-1-7-28(8-2-25)52(29-9-3-26(4-10-29)35-17-14-32(66-35)20-38-44(60)50(23-41(55)56)47(63)69-38)30-11-5-27(6-12-30)36-18-15-33(67-36)21-39-45(61)51(24-42(57)58)48(64)70-39/h1-21,43,59H,22-24H2,(H,53,54)(H,55,56)(H,57,58)/b37-19+,38-20-,39-21+.

What are the key properties of 2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 1097.41 g/mol, XLogP of 10.99, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-[4-[4-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-N-[4-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]methylidene]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 88946266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).