2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid

C31H25N3O11S3 — CID 89317651

About 2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid

2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid (PubChem CID 89317651) has the molecular formula C31H25N3O11S3 and a molecular weight of 711.75 g/mol. Its IUPAC name is 2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid
• PubChem CID: 89317651
• Molecular Formula: C31H25N3O11S3
• Molecular Weight: 711.75 g/mol
• Exact Mass: 711.07
• IUPAC Name: 2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid
• SMILES: COC(=O)CCN1/C(=C/C(Cc2ccccc2)=c2/o/c(=C3\SC(=S)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)Sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C31H25N3O11S3/c1-42-25(39)7-8-32-18-11-19-20(44-15-43-19)12-21(18)47-22(32)10-17(9-16-5-3-2-4-6-16)26-28(40)33(13-23(35)36)30(45-26)27-29(41)34(14-24(37)38)31(46)48-27/h2-6,10-12H,7-9,13-15H2,1H3,(H,35,36)(H,37,38)/b22-10-,26-17+,30-27-
• InChIKey: VWEDFCRUHCSALE-KWKXHAEGSA-N
• XLogP: 1.72
• TPSA: 178.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.75
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid (CID 89317651) is 2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid is COC(=O)CCN1/C(=C/C(Cc2ccccc2)=c2/o/c(=C3\SC(=S)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)Sc2cc3c(cc21)OCO3.

What is the InChIKey of 2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

The InChIKey is VWEDFCRUHCSALE-KWKXHAEGSA-N. The full InChI is InChI=1S/C31H25N3O11S3/c1-42-25(39)7-8-32-18-11-19-20(44-15-43-19)12-21(18)47-22(32)10-17(9-16-5-3-2-4-6-16)26-28(40)33(13-23(35)36)30(45-26)27-29(41)34(14-24(37)38)31(46)48-27/h2-6,10-12H,7-9,13-15H2,1H3,(H,35,36)(H,37,38)/b22-10-,26-17+,30-27-.

What are the key properties of 2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid has a molecular weight of 711.75 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-1-[7-(3-methoxy-3-oxopropyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-phenylpropan-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid is sourced from PubChem (CID 89317651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).