2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate

C20H16N3O7S- — CID 2254880

About 2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate

2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate (PubChem CID 2254880) has the molecular formula C20H16N3O7S- and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate.

Molecular Properties

• Compound Name: 2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
• PubChem CID: 2254880
• Molecular Formula: C20H16N3O7S-
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.07
• IUPAC Name: 2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1[O-]
• InChI: InChI=1S/C20H17N3O7S/c1-11-4-3-5-13(6-11)21-17(24)10-22-19(26)16(31-20(22)27)9-12-7-14(23(28)29)18(25)15(8-12)30-2/h3-9,25H,10H2,1-2H3,(H,21,24)/p-1/b16-9-
• InChIKey: ZHNYUYOPWLJLBZ-SXGWCWSVSA-M
• XLogP: 2.66
• TPSA: 141.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate?

The IUPAC name of 2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate (CID 2254880) is 2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate.

What is the SMILES notation for 2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate?

The canonical SMILES for 2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1[O-].

What is the InChIKey of 2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate?

The InChIKey is ZHNYUYOPWLJLBZ-SXGWCWSVSA-M. The full InChI is InChI=1S/C20H17N3O7S/c1-11-4-3-5-13(6-11)21-17(24)10-22-19(26)16(31-20(22)27)9-12-7-14(23(28)29)18(25)15(8-12)30-2/h3-9,25H,10H2,1-2H3,(H,21,24)/p-1/b16-9-.

What are the key properties of 2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate?

2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate has a molecular weight of 442.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-4-[(Z)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 2254880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).