2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C25H23N3O10S4 — CID 59872410

About 2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59872410) has the molecular formula C25H23N3O10S4 and a molecular weight of 653.74 g/mol. Its IUPAC name is 2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59872410
• Molecular Formula: C25H23N3O10S4
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.03
• IUPAC Name: 2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCC(/C=c1\s/c(=C2/SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O)=C\C=C1\Oc2ccccc2N1CCS(=O)(=O)O
• InChI: InChI=1S/C25H23N3O10S4/c1-2-14(7-8-18-26(9-10-42(35,36)37)15-5-3-4-6-16(15)38-18)11-17-22(33)27(12-19(29)30)24(40-17)21-23(34)28(13-20(31)32)25(39)41-21/h3-8,11H,2,9-10,12-13H2,1H3,(H,29,30)(H,31,32)(H,35,36,37)/b14-7+,17-11-,18-8+,24-21+
• InChIKey: YVBUPHPIDDUVNR-WXBDAPNTSA-N
• XLogP: 0.79
• TPSA: 183.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 59872410) is 2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCC(/C=c1\s/c(=C2/SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O)=C\C=C1\Oc2ccccc2N1CCS(=O)(=O)O.

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

The InChIKey is YVBUPHPIDDUVNR-WXBDAPNTSA-N. The full InChI is InChI=1S/C25H23N3O10S4/c1-2-14(7-8-18-26(9-10-42(35,36)37)15-5-3-4-6-16(15)38-18)11-17-22(33)27(12-19(29)30)24(40-17)21-23(34)28(13-20(31)32)25(39)41-21/h3-8,11H,2,9-10,12-13H2,1H3,(H,29,30)(H,31,32)(H,35,36,37)/b14-7+,17-11-,18-8+,24-21+.

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

2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 653.74 g/mol, XLogP of 0.79, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(E,4E)-2-ethyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59872410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).