2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid

C25H20N4O10S4 — CID 59919288

About 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59919288) has the molecular formula C25H20N4O10S4 and a molecular weight of 664.72 g/mol. Its IUPAC name is 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59919288
• Molecular Formula: C25H20N4O10S4
• Molecular Weight: 664.72 g/mol
• Exact Mass: 664.01
• IUPAC Name: 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=c2\sc(=CC=C3Oc4ccc(-n5cccc5)cc4N3CCS(=O)(=O)O)c(=O)n2CC(=O)O)SC1=S
• InChI: InChI=1S/C25H20N4O10S4/c30-19(31)12-28-22(34)17(41-24(28)21-23(35)29(13-20(32)33)25(40)42-21)5-6-18-27(9-10-43(36,37)38)15-11-14(3-4-16(15)39-18)26-7-1-2-8-26/h1-8,11H,9-10,12-13H2,(H,30,31)(H,32,33)(H,36,37,38)/b17-5?,18-6?,24-21+
• InChIKey: YQAZAEYQBPQJKL-UYOYZYDTSA-N
• XLogP: 0.25
• TPSA: 188.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.72
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 59919288) is 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=c2\sc(=CC=C3Oc4ccc(-n5cccc5)cc4N3CCS(=O)(=O)O)c(=O)n2CC(=O)O)SC1=S.

What is the InChIKey of 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is YQAZAEYQBPQJKL-UYOYZYDTSA-N. The full InChI is InChI=1S/C25H20N4O10S4/c30-19(31)12-28-22(34)17(41-24(28)21-23(35)29(13-20(32)33)25(40)42-21)5-6-18-27(9-10-43(36,37)38)15-11-14(3-4-16(15)39-18)26-7-1-2-8-26/h1-8,11H,9-10,12-13H2,(H,30,31)(H,32,33)(H,36,37,38)/b17-5?,18-6?,24-21+.

What are the key properties of 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid?

2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 664.72 g/mol, XLogP of 0.25, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[5-pyrrol-1-yl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59919288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).