2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid

C30H28N4O17S3 — CID 59919234

About 2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid

2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid (PubChem CID 59919234) has the molecular formula C30H28N4O17S3 and a molecular weight of 812.77 g/mol. Its IUPAC name is 2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid
• PubChem CID: 59919234
• Molecular Formula: C30H28N4O17S3
• Molecular Weight: 812.77 g/mol
• Exact Mass: 812.06
• IUPAC Name: 2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid
• SMILES: COc1cc2c(cc1OC)N(CCCS(=O)(=O)O)/C(=C/C(C)=c1/s/c(=c3/o/c(=C4/SC(=O)N(CC(=O)O)C4=O)n(CC(=O)O)c3=O)n(CC(=O)O)c1=O)O2
• InChI: InChI=1S/C30H28N4O17S3/c1-13(7-18-31(5-4-6-54(45,46)47)14-8-16(48-2)17(49-3)9-15(14)50-18)23-26(42)33(11-20(37)38)29(52-23)22-25(41)32(10-19(35)36)28(51-22)24-27(43)34(12-21(39)40)30(44)53-24/h7-9H,4-6,10-12H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)(H,45,46,47)/b18-7-,23-13+,28-24+,29-22+
• InChIKey: HMRUSVFMSXMYKE-TURSLMDASA-N
• XLogP: -0.79
• TPSA: 291.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.77
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid (CID 59919234) is 2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid is COc1cc2c(cc1OC)N(CCCS(=O)(=O)O)/C(=C/C(C)=c1/s/c(=c3/o/c(=C4/SC(=O)N(CC(=O)O)C4=O)n(CC(=O)O)c3=O)n(CC(=O)O)c1=O)O2.

What is the InChIKey of 2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

The InChIKey is HMRUSVFMSXMYKE-TURSLMDASA-N. The full InChI is InChI=1S/C30H28N4O17S3/c1-13(7-18-31(5-4-6-54(45,46)47)14-8-16(48-2)17(49-3)9-15(14)50-18)23-26(42)33(11-20(37)38)29(52-23)22-25(41)32(10-19(35)36)28(51-22)24-27(43)34(12-21(39)40)30(44)53-24/h7-9H,4-6,10-12H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)(H,45,46,47)/b18-7-,23-13+,28-24+,29-22+.

What are the key properties of 2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid has a molecular weight of 812.77 g/mol, XLogP of -0.79, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5E)-5-[(5E)-3-(carboxymethyl)-5-[(1Z)-1-[5,6-dimethoxy-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid is sourced from PubChem (CID 59919234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).