2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid

C26H23N3O10S4 — CID 59872421

About 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59872421) has the molecular formula C26H23N3O10S4 and a molecular weight of 665.75 g/mol. Its IUPAC name is 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59872421
• Molecular Formula: C26H23N3O10S4
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.03
• IUPAC Name: 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=c2\sc(=C3CC=C(C=C4Sc5ccccc5N4CCCS(=O)(=O)O)C3)c(=O)n2CC(=O)O)OC1=S
• InChI: InChI=1S/C26H23N3O10S4/c30-19(31)12-28-24(35)22(42-25(28)21-23(34)29(13-20(32)33)26(40)39-21)15-7-6-14(10-15)11-18-27(8-3-9-43(36,37)38)16-4-1-2-5-17(16)41-18/h1-2,4-6,11H,3,7-10,12-13H2,(H,30,31)(H,32,33)(H,36,37,38)/b18-11?,22-15?,25-21+
• InChIKey: HDSIKIROGMCFPX-GOIQZWNCSA-N
• XLogP: 0.93
• TPSA: 183.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 59872421) is 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=c2\sc(=C3CC=C(C=C4Sc5ccccc5N4CCCS(=O)(=O)O)C3)c(=O)n2CC(=O)O)OC1=S.

What is the InChIKey of 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is HDSIKIROGMCFPX-GOIQZWNCSA-N. The full InChI is InChI=1S/C26H23N3O10S4/c30-19(31)12-28-24(35)22(42-25(28)21-23(34)29(13-20(32)33)26(40)39-21)15-7-6-14(10-15)11-18-27(8-3-9-43(36,37)38)16-4-1-2-5-17(16)41-18/h1-2,4-6,11H,3,7-10,12-13H2,(H,30,31)(H,32,33)(H,36,37,38)/b18-11?,22-15?,25-21+.

What are the key properties of 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid?

2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 665.75 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-5-[3-[[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclopent-3-en-1-ylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59872421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).