4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

C18H18ClN5O6S — CID 135720458

About 4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (PubChem CID 135720458) has the molecular formula C18H18ClN5O6S and a molecular weight of 467.89 g/mol. Its IUPAC name is 4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

Molecular Properties

• Compound Name: 4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
• PubChem CID: 135720458
• Molecular Formula: C18H18ClN5O6S
• Molecular Weight: 467.89 g/mol
• Exact Mass: 467.07
• IUPAC Name: 4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
• SMILES: Cc1cc(Cl)ccc1/N=C1/NC(=O)C(CC(=O)Nc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)S1
• InChI: InChI=1S/C18H18ClN5O6S/c1-9-6-10(19)2-4-12(9)21-18-22-17(26)15(31-18)8-16(25)20-13-5-3-11(23(27)28)7-14(13)24(29)30/h2-7,15,23-24,27,29H,8H2,1H3,(H,20,25)(H,21,22,26)
• InChIKey: PRSGXSXTGCOCGK-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 166.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.89
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The IUPAC name of 4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (CID 135720458) is 4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

What is the SMILES notation for 4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The canonical SMILES for 4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is Cc1cc(Cl)ccc1/N=C1/NC(=O)C(CC(=O)Nc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)S1.

What is the InChIKey of 4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The InChIKey is PRSGXSXTGCOCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O6S/c1-9-6-10(19)2-4-12(9)21-18-22-17(26)15(31-18)8-16(25)20-13-5-3-11(23(27)28)7-14(13)24(29)30/h2-7,15,23-24,27,29H,8H2,1H3,(H,20,25)(H,21,22,26).

What are the key properties of 4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide has a molecular weight of 467.89 g/mol, XLogP of 0.70, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is sourced from PubChem (CID 135720458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).