4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol

C16H9N5OS — CID 123740941

IUPAC4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol
SMILES[C-]#[N+]c1nc2ccc3ncnc(Nc4ccc(O)cc4)c3c2s1
InChIInChI=1S/C16H9N5OS/c1-17-16-21-12-7-6-11-13(14(12)23-16)15(19-8-18-11)20-9-2-4-10(22)5-3-9/h2-8,22H,(H,18,19,20)
InChIKeyMZWQSQDXAQDZQH-UHFFFAOYSA-N
MW319.35 g/mol
LogP4.24
Rot. Bonds2

About 4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol

4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol (PubChem CID 123740941) has the molecular formula C16H9N5OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol.

Molecular Properties

Compound Name4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol
PubChem CID123740941
Molecular FormulaC16H9N5OS
Molecular Weight319.35 g/mol
Exact Mass319.05
IUPAC Name4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol
SMILES[C-]#[N+]c1nc2ccc3ncnc(Nc4ccc(O)cc4)c3c2s1
InChIInChI=1S/C16H9N5OS/c1-17-16-21-12-7-6-11-13(14(12)23-16)15(19-8-18-11)20-9-2-4-10(22)5-3-9/h2-8,22H,(H,18,19,20)
InChIKeyMZWQSQDXAQDZQH-UHFFFAOYSA-N
XLogP4.24
TPSA75.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol?
The IUPAC name of 4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol (CID 123740941) is 4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol.
What is the SMILES notation for 4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol?
The canonical SMILES for 4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol is [C-]#[N+]c1nc2ccc3ncnc(Nc4ccc(O)cc4)c3c2s1.
What is the InChIKey of 4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol?
The InChIKey is MZWQSQDXAQDZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N5OS/c1-17-16-21-12-7-6-11-13(14(12)23-16)15(19-8-18-11)20-9-2-4-10(22)5-3-9/h2-8,22H,(H,18,19,20).
What are the key properties of 4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol?
4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol has a molecular weight of 319.35 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-yl)amino]phenol is sourced from PubChem (CID 123740941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).