3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

C14H9ClN2O2S — CID 4775290

IUPAC3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1cc(Cl)ccc1O
InChIInChI=1S/C14H9ClN2O2S/c15-8-5-6-12(18)11(7-8)17-13(19)9-3-1-2-4-10(9)16-14(17)20/h1-7,18H,(H,16,20)
InChIKeyYPZLOUURGJFZGQ-UHFFFAOYSA-N
MW304.76 g/mol
LogP3.41
Rot. Bonds1

About 3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4775290) has the molecular formula C14H9ClN2O2S and a molecular weight of 304.76 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4775290
Molecular FormulaC14H9ClN2O2S
Molecular Weight304.76 g/mol
Exact Mass304.01
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1cc(Cl)ccc1O
InChIInChI=1S/C14H9ClN2O2S/c15-8-5-6-12(18)11(7-8)17-13(19)9-3-1-2-4-10(9)16-14(17)20/h1-7,18H,(H,16,20)
InChIKeyYPZLOUURGJFZGQ-UHFFFAOYSA-N
XLogP3.41
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4775290) is 3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1-c1cc(Cl)ccc1O.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is YPZLOUURGJFZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S/c15-8-5-6-12(18)11(7-8)17-13(19)9-3-1-2-4-10(9)16-14(17)20/h1-7,18H,(H,16,20).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 304.76 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4775290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).