2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid

C21H19N5O8S — CID 135707028

About 2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid

2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid (PubChem CID 135707028) has the molecular formula C21H19N5O8S and a molecular weight of 501.48 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid
• PubChem CID: 135707028
• Molecular Formula: C21H19N5O8S
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.10
• IUPAC Name: 2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid
• SMILES: COc1ccc(/C=N\N=C2/NC(=O)C(CC(=O)Nc3ccc([N+](=O)[O-])cc3)S2)c(C(=O)O)c1OC
• InChI: InChI=1S/C21H19N5O8S/c1-33-14-8-3-11(17(20(29)30)18(14)34-2)10-22-25-21-24-19(28)15(35-21)9-16(27)23-12-4-6-13(7-5-12)26(31)32/h3-8,10,15H,9H2,1-2H3,(H,23,27)(H,29,30)(H,24,25,28)/b22-10-
• InChIKey: XTYAVDQJOAXQDL-YVNNLAQVSA-N
• XLogP: 2.26
• TPSA: 181.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid?

The IUPAC name of 2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid (CID 135707028) is 2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid.

What is the SMILES notation for 2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid?

The canonical SMILES for 2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid is COc1ccc(/C=N\N=C2/NC(=O)C(CC(=O)Nc3ccc([N+](=O)[O-])cc3)S2)c(C(=O)O)c1OC.

What is the InChIKey of 2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid?

The InChIKey is XTYAVDQJOAXQDL-YVNNLAQVSA-N. The full InChI is InChI=1S/C21H19N5O8S/c1-33-14-8-3-11(17(20(29)30)18(14)34-2)10-22-25-21-24-19(28)15(35-21)9-16(27)23-12-4-6-13(7-5-12)26(31)32/h3-8,10,15H,9H2,1-2H3,(H,23,27)(H,29,30)(H,24,25,28)/b22-10-.

What are the key properties of 2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid?

2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid has a molecular weight of 501.48 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 135707028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).