2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid

C28H24FN5O12S5 — CID 59919237

About 2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid

2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid (PubChem CID 59919237) has the molecular formula C28H24FN5O12S5 and a molecular weight of 801.86 g/mol. Its IUPAC name is 2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid
• PubChem CID: 59919237
• Molecular Formula: C28H24FN5O12S5
• Molecular Weight: 801.86 g/mol
• Exact Mass: 801.00
• IUPAC Name: 2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid
• SMILES: CN1C(=O)/C(=c2\s/c(=c3/s/c(=C\C(F)=C4\Sc5ccccc5N4CCCS(=O)(=O)O)c(=O)n3CC(=O)O)c(=O)n2CC(=O)O)N(CC(=O)O)C1=S
• InChI: InChI=1S/C28H24FN5O12S5/c1-30-23(42)20(32(28(30)47)10-17(35)36)26-34(12-19(39)40)24(43)21(50-26)27-33(11-18(37)38)22(41)16(49-27)9-13(29)25-31(7-4-8-51(44,45)46)14-5-2-3-6-15(14)48-25/h2-3,5-6,9H,4,7-8,10-12H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,44,45,46)/b16-9-,25-13-,26-20+,27-21+
• InChIKey: LKQAPGHHXAPVSC-BSQHHBKYSA-N
• XLogP: -0.35
• TPSA: 237.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.86
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid (CID 59919237) is 2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid is CN1C(=O)/C(=c2\s/c(=c3/s/c(=C\C(F)=C4\Sc5ccccc5N4CCCS(=O)(=O)O)c(=O)n3CC(=O)O)c(=O)n2CC(=O)O)N(CC(=O)O)C1=S.

What is the InChIKey of 2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid?

The InChIKey is LKQAPGHHXAPVSC-BSQHHBKYSA-N. The full InChI is InChI=1S/C28H24FN5O12S5/c1-30-23(42)20(32(28(30)47)10-17(35)36)26-34(12-19(39)40)24(43)21(50-26)27-33(11-18(37)38)22(41)16(49-27)9-13(29)25-31(7-4-8-51(44,45)46)14-5-2-3-6-15(14)48-25/h2-3,5-6,9H,4,7-8,10-12H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,44,45,46)/b16-9-,25-13-,26-20+,27-21+.

What are the key properties of 2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid?

2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid has a molecular weight of 801.86 g/mol, XLogP of -0.35, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(5E)-3-(carboxymethyl)-5-[(5Z)-3-(carboxymethyl)-5-[(2Z)-2-fluoro-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 59919237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).