2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C29H26N4O13S6 — CID 59919317

About 2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59919317) has the molecular formula C29H26N4O13S6 and a molecular weight of 830.94 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59919317
• Molecular Formula: C29H26N4O13S6
• Molecular Weight: 830.94 g/mol
• Exact Mass: 829.98
• IUPAC Name: 2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: COc1ccc2c(c1)N(CCCCS(=O)(=O)O)C(=CC=c1s/c(=c3/s/c(=C4/SC(=S)N(CC(=O)O)C4=O)n(CC(=O)O)c3=O)n(CC(=O)O)c1=O)S2
• InChI: InChI=1S/C29H26N4O13S6/c1-46-14-4-5-16-15(10-14)30(8-2-3-9-52(43,44)45)18(48-16)7-6-17-24(40)31(11-19(34)35)27(49-17)22-25(41)32(12-20(36)37)28(50-22)23-26(42)33(13-21(38)39)29(47)51-23/h4-7,10H,2-3,8-9,11-13H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,43,44,45)/b17-6?,18-7?,27-22+,28-23+
• InChIKey: OZNFPJUAPVWODX-MRHLBPOKSA-N
• XLogP: 0.55
• TPSA: 243.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.94
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 59919317) is 2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is COc1ccc2c(c1)N(CCCCS(=O)(=O)O)C(=CC=c1s/c(=c3/s/c(=C4/SC(=S)N(CC(=O)O)C4=O)n(CC(=O)O)c3=O)n(CC(=O)O)c1=O)S2.

What is the InChIKey of 2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is OZNFPJUAPVWODX-MRHLBPOKSA-N. The full InChI is InChI=1S/C29H26N4O13S6/c1-46-14-4-5-16-15(10-14)30(8-2-3-9-52(43,44)45)18(48-16)7-6-17-24(40)31(11-19(34)35)27(49-17)22-25(41)32(12-20(36)37)28(50-22)23-26(42)33(13-21(38)39)29(47)51-23/h4-7,10H,2-3,8-9,11-13H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,43,44,45)/b17-6?,18-7?,27-22+,28-23+.

What are the key properties of 2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 830.94 g/mol, XLogP of 0.55, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-5-[2-[5-methoxy-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59919317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).