5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide

C21H16ClN5O3S — CID 21148635

IUPAC5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1NC(=S)Nc1ccc(Cl)cc1[NH+]([O-])O
InChIInChI=1S/C21H16ClN5O3S/c22-14-10-11-17(18(12-14)27(29)30)24-21(31)25-26-19(13-6-2-1-3-7-13)23-16-9-5-4-8-15(16)20(26)28/h1-12,27,29H,(H2,24,25,31)
InChIKeyWXJHARAOKVCPBS-UHFFFAOYSA-N
MW453.91 g/mol
LogP3.06
Rot. Bonds4

About 5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide

5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide (PubChem CID 21148635) has the molecular formula C21H16ClN5O3S and a molecular weight of 453.91 g/mol. Its IUPAC name is 5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide.

Molecular Properties

Compound Name5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide
PubChem CID21148635
Molecular FormulaC21H16ClN5O3S
Molecular Weight453.91 g/mol
Exact Mass453.07
IUPAC Name5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1NC(=S)Nc1ccc(Cl)cc1[NH+]([O-])O
InChIInChI=1S/C21H16ClN5O3S/c22-14-10-11-17(18(12-14)27(29)30)24-21(31)25-26-19(13-6-2-1-3-7-13)23-16-9-5-4-8-15(16)20(26)28/h1-12,27,29H,(H2,24,25,31)
InChIKeyWXJHARAOKVCPBS-UHFFFAOYSA-N
XLogP3.06
TPSA106.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide?
The IUPAC name of 5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide (CID 21148635) is 5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide.
What is the SMILES notation for 5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide?
The canonical SMILES for 5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide is O=c1c2ccccc2nc(-c2ccccc2)n1NC(=S)Nc1ccc(Cl)cc1[NH+]([O-])O.
What is the InChIKey of 5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide?
The InChIKey is WXJHARAOKVCPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3S/c22-14-10-11-17(18(12-14)27(29)30)24-21(31)25-26-19(13-6-2-1-3-7-13)23-16-9-5-4-8-15(16)20(26)28/h1-12,27,29H,(H2,24,25,31).
What are the key properties of 5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide?
5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide has a molecular weight of 453.91 g/mol, XLogP of 3.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-hydroxy-2-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioylamino]benzeneamine oxide is sourced from PubChem (CID 21148635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).