2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid

C28H29N3O10S4 — CID 72584176

About 2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid

2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid (PubChem CID 72584176) has the molecular formula C28H29N3O10S4 and a molecular weight of 695.82 g/mol. Its IUPAC name is 2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid
• PubChem CID: 72584176
• Molecular Formula: C28H29N3O10S4
• Molecular Weight: 695.82 g/mol
• Exact Mass: 695.07
• IUPAC Name: 2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid
• SMILES: CC(C=CC=c1oc(=C2SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O)=C1Sc2cc(C)c(C)cc2N1CCCCS(=O)(=O)O
• InChI: InChI=1S/C28H29N3O10S4/c1-15(27-29(9-4-5-10-45(38,39)40)18-11-16(2)17(3)12-20(18)43-27)7-6-8-19-24(36)30(13-21(32)33)26(41-19)23-25(37)31(14-22(34)35)28(42)44-23/h6-8,11-12H,4-5,9-10,13-14H2,1-3H3,(H,32,33)(H,34,35)(H,38,39,40)
• InChIKey: JSZGOYICKFTRPU-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 187.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.82
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

The IUPAC name of 2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid (CID 72584176) is 2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid is CC(C=CC=c1oc(=C2SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O)=C1Sc2cc(C)c(C)cc2N1CCCCS(=O)(=O)O.

What is the InChIKey of 2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

The InChIKey is JSZGOYICKFTRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O10S4/c1-15(27-29(9-4-5-10-45(38,39)40)18-11-16(2)17(3)12-20(18)43-27)7-6-8-19-24(36)30(13-21(32)33)26(41-19)23-25(37)31(14-22(34)35)28(42)44-23/h6-8,11-12H,4-5,9-10,13-14H2,1-3H3,(H,32,33)(H,34,35)(H,38,39,40).

What are the key properties of 2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid has a molecular weight of 695.82 g/mol, XLogP of 2.04, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[4-[5,6-dimethyl-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]pent-2-enylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid is sourced from PubChem (CID 72584176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).