5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

C14H10N2O4S — CID 11493187

IUPAC5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2c(O)cc(O)cc2[nH]c(=S)n1-c1ccc(O)cc1
InChIInChI=1S/C14H10N2O4S/c17-8-3-1-7(2-4-8)16-13(20)12-10(15-14(16)21)5-9(18)6-11(12)19/h1-6,17-19H,(H,15,21)
InChIKeyYAYUCBMGQHHMGJ-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.17
Rot. Bonds1

About 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one

5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 11493187) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID11493187
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2c(O)cc(O)cc2[nH]c(=S)n1-c1ccc(O)cc1
InChIInChI=1S/C14H10N2O4S/c17-8-3-1-7(2-4-8)16-13(20)12-10(15-14(16)21)5-9(18)6-11(12)19/h1-6,17-19H,(H,15,21)
InChIKeyYAYUCBMGQHHMGJ-UHFFFAOYSA-N
XLogP2.17
TPSA98.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 11493187) is 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2c(O)cc(O)cc2[nH]c(=S)n1-c1ccc(O)cc1.
What is the InChIKey of 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is YAYUCBMGQHHMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c17-8-3-1-7(2-4-8)16-13(20)12-10(15-14(16)21)5-9(18)6-11(12)19/h1-6,17-19H,(H,15,21).
What are the key properties of 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one?
5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 302.31 g/mol, XLogP of 2.17, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 11493187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).