2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid

C26H29N5O11S4 — CID 59919298

About 2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid

2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid (PubChem CID 59919298) has the molecular formula C26H29N5O11S4 and a molecular weight of 715.81 g/mol. Its IUPAC name is 2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid
• PubChem CID: 59919298
• Molecular Formula: C26H29N5O11S4
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.07
• IUPAC Name: 2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid
• SMILES: CC1=CS/C(=C\C(C)=c2/c(=O)n(C)/c(=c3\o/c(=C4/SC(=S)N(C)C4=O)n(CC(=O)O)c3=O)n2CC(=O)O)N1CCCCS(=O)(=O)O
• InChI: InChI=1S/C26H29N5O11S4/c1-13(9-15-29(14(2)12-44-15)7-5-6-8-46(39,40)41)18-22(36)27(3)21(30(18)10-16(32)33)19-23(37)31(11-17(34)35)25(42-19)20-24(38)28(4)26(43)45-20/h9,12H,5-8,10-11H2,1-4H3,(H,32,33)(H,34,35)(H,39,40,41)/b15-9-,18-13+,21-19+,25-20+
• InChIKey: AELZXOFNZBKDFL-FZTWEBHOSA-N
• XLogP: -0.41
• TPSA: 214.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid?

The IUPAC name of 2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid (CID 59919298) is 2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid?

The canonical SMILES for 2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid is CC1=CS/C(=C\C(C)=c2/c(=O)n(C)/c(=c3\o/c(=C4/SC(=S)N(C)C4=O)n(CC(=O)O)c3=O)n2CC(=O)O)N1CCCCS(=O)(=O)O.

What is the InChIKey of 2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid?

The InChIKey is AELZXOFNZBKDFL-FZTWEBHOSA-N. The full InChI is InChI=1S/C26H29N5O11S4/c1-13(9-15-29(14(2)12-44-15)7-5-6-8-46(39,40)41)18-22(36)27(3)21(30(18)10-16(32)33)19-23(37)31(11-17(34)35)25(42-19)20-24(38)28(4)26(43)45-20/h9,12H,5-8,10-11H2,1-4H3,(H,32,33)(H,34,35)(H,39,40,41)/b15-9-,18-13+,21-19+,25-20+.

What are the key properties of 2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid?

2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid has a molecular weight of 715.81 g/mol, XLogP of -0.41, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-3-methyl-5-[(1Z)-1-[4-methyl-3-(4-sulfobutyl)-1,3-thiazol-2-ylidene]propan-2-ylidene]-4-oxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 59919298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).