2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid

C32H29N5O9S3 — CID 59919278

About 2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid

2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid (PubChem CID 59919278) has the molecular formula C32H29N5O9S3 and a molecular weight of 723.81 g/mol. Its IUPAC name is 2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid
• PubChem CID: 59919278
• Molecular Formula: C32H29N5O9S3
• Molecular Weight: 723.81 g/mol
• Exact Mass: 723.11
• IUPAC Name: 2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid
• SMILES: CC(=CC=C1C=Cc2ccccc2N1CCCS(=O)(=O)O)C=c1s/c(=C2\C(=O)N(c3ccccn3)C(=S)N2CC(=O)O)n(CC(=O)O)c1=O
• InChI: InChI=1S/C32H29N5O9S3/c1-20(10-12-22-13-11-21-7-2-3-8-23(21)34(22)15-6-16-49(44,45)46)17-24-29(42)36(19-27(40)41)31(48-24)28-30(43)37(25-9-4-5-14-33-25)32(47)35(28)18-26(38)39/h2-5,7-14,17H,6,15-16,18-19H2,1H3,(H,38,39)(H,40,41)(H,44,45,46)/b20-10?,22-12?,24-17?,31-28+
• InChIKey: FJEOQWVEVBRRKY-QNPKEVIISA-N
• XLogP: 1.64
• TPSA: 190.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.81
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid (CID 59919278) is 2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid is CC(=CC=C1C=Cc2ccccc2N1CCCS(=O)(=O)O)C=c1s/c(=C2\C(=O)N(c3ccccn3)C(=S)N2CC(=O)O)n(CC(=O)O)c1=O.

What is the InChIKey of 2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid?

The InChIKey is FJEOQWVEVBRRKY-QNPKEVIISA-N. The full InChI is InChI=1S/C32H29N5O9S3/c1-20(10-12-22-13-11-21-7-2-3-8-23(21)34(22)15-6-16-49(44,45)46)17-24-29(42)36(19-27(40)41)31(48-24)28-30(43)37(25-9-4-5-14-33-25)32(47)35(28)18-26(38)39/h2-5,7-14,17H,6,15-16,18-19H2,1H3,(H,38,39)(H,40,41)(H,44,45,46)/b20-10?,22-12?,24-17?,31-28+.

What are the key properties of 2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid?

2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid has a molecular weight of 723.81 g/mol, XLogP of 1.64, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[3-(carboxymethyl)-5-[2-methyl-4-[1-(3-sulfopropyl)quinolin-2-ylidene]but-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 59919278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).