4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

C16H14ClN5O6S — CID 135720456

About 4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (PubChem CID 135720456) has the molecular formula C16H14ClN5O6S and a molecular weight of 439.84 g/mol. Its IUPAC name is 4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

Molecular Properties

• Compound Name: 4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
• PubChem CID: 135720456
• Molecular Formula: C16H14ClN5O6S
• Molecular Weight: 439.84 g/mol
• Exact Mass: 439.04
• IUPAC Name: 4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
• SMILES: O=C1N/C(=N/c2ccccc2Cl)SC1C(=O)Nc1ccc([NH+]([O-])O)cc1[NH+]([O-])O
• InChI: InChI=1S/C16H14ClN5O6S/c17-9-3-1-2-4-10(9)19-16-20-15(24)13(29-16)14(23)18-11-6-5-8(21(25)26)7-12(11)22(27)28/h1-7,13,21-22,25,27H,(H,18,23)(H,19,20,24)
• InChIKey: MOEBHMZCDDRONX-UHFFFAOYSA-N
• XLogP: 0.00
• TPSA: 166.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.84
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The IUPAC name of 4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (CID 135720456) is 4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

What is the SMILES notation for 4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The canonical SMILES for 4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is O=C1N/C(=N/c2ccccc2Cl)SC1C(=O)Nc1ccc([NH+]([O-])O)cc1[NH+]([O-])O.

What is the InChIKey of 4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The InChIKey is MOEBHMZCDDRONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O6S/c17-9-3-1-2-4-10(9)19-16-20-15(24)13(29-16)14(23)18-11-6-5-8(21(25)26)7-12(11)22(27)28/h1-7,13,21-22,25,27H,(H,18,23)(H,19,20,24).

What are the key properties of 4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide has a molecular weight of 439.84 g/mol, XLogP of 0.00, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidine-5-carbonyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is sourced from PubChem (CID 135720456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).