4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C22H16N4O5S2 — CID 6388539

About 4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6388539) has the molecular formula C22H16N4O5S2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 6388539
• Molecular Formula: C22H16N4O5S2
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.06
• IUPAC Name: 4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CN1C(=O)/C(=C/C2C(=O)NC(=S)N(c3ccccc3)C2=O)S/C1=N/c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C22H16N4O5S2/c1-25-19(29)16(33-22(25)23-13-9-7-12(8-10-13)20(30)31)11-15-17(27)24-21(32)26(18(15)28)14-5-3-2-4-6-14/h2-11,15H,1H3,(H,30,31)(H,24,27,32)/b16-11-,23-22+
• InChIKey: VDZURDTXTRYKDB-RVGPHNKXSA-N
• XLogP: 2.53
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6388539) is 4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CN1C(=O)/C(=C/C2C(=O)NC(=S)N(c3ccccc3)C2=O)S/C1=N/c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is VDZURDTXTRYKDB-RVGPHNKXSA-N. The full InChI is InChI=1S/C22H16N4O5S2/c1-25-19(29)16(33-22(25)23-13-9-7-12(8-10-13)20(30)31)11-15-17(27)24-21(32)26(18(15)28)14-5-3-2-4-6-14/h2-11,15H,1H3,(H,30,31)(H,24,27,32)/b16-11-,23-22+.

What are the key properties of 4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 480.53 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5Z)-5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6388539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).