2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C23H21N3O6S4 — CID 59832896

About 2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59832896) has the molecular formula C23H21N3O6S4 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59832896
• Molecular Formula: C23H21N3O6S4
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.03
• IUPAC Name: 2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CC(C)C(/C=C1\Sc2ccccc2N1C)=c1/s/c(=C2\SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O
• InChI: InChI=1S/C23H21N3O6S4/c1-11(2)12(8-15-24(3)13-6-4-5-7-14(13)34-15)18-20(31)25(9-16(27)28)22(35-18)19-21(32)26(10-17(29)30)23(33)36-19/h4-8,11H,9-10H2,1-3H3,(H,27,28)(H,29,30)/b15-8-,18-12+,22-19-
• InChIKey: YPKVQZVVCLMGKE-RBWIYIMOSA-N
• XLogP: 1.94
• TPSA: 120.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 59832896) is 2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CC(C)C(/C=C1\Sc2ccccc2N1C)=c1/s/c(=C2\SC(=S)N(CC(=O)O)C2=O)n(CC(=O)O)c1=O.

What is the InChIKey of 2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is YPKVQZVVCLMGKE-RBWIYIMOSA-N. The full InChI is InChI=1S/C23H21N3O6S4/c1-11(2)12(8-15-24(3)13-6-4-5-7-14(13)34-15)18-20(31)25(9-16(27)28)22(35-18)19-21(32)26(10-17(29)30)23(33)36-19/h4-8,11H,9-10H2,1-3H3,(H,27,28)(H,29,30)/b15-8-,18-12+,22-19-.

What are the key properties of 2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 563.70 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59832896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).