4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione

C19H14N2O3S — CID 162662896

IUPAC4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione
SMILESCc1cc(O)cc(C2NC(=S)NC3=C2C(=O)C(=O)c2ccccc23)c1
InChIInChI=1S/C19H14N2O3S/c1-9-6-10(8-11(22)7-9)15-14-16(21-19(25)20-15)12-4-2-3-5-13(12)17(23)18(14)24/h2-8,15,22H,1H3,(H2,20,21,25)
InChIKeyLTADLNRBXQNKGI-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.40
Rot. Bonds1

About 4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione

4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione (PubChem CID 162662896) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione.

Molecular Properties

Compound Name4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione
PubChem CID162662896
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione
SMILESCc1cc(O)cc(C2NC(=S)NC3=C2C(=O)C(=O)c2ccccc23)c1
InChIInChI=1S/C19H14N2O3S/c1-9-6-10(8-11(22)7-9)15-14-16(21-19(25)20-15)12-4-2-3-5-13(12)17(23)18(14)24/h2-8,15,22H,1H3,(H2,20,21,25)
InChIKeyLTADLNRBXQNKGI-UHFFFAOYSA-N
XLogP2.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione?
The IUPAC name of 4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione (CID 162662896) is 4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione.
What is the SMILES notation for 4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione?
The canonical SMILES for 4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione is Cc1cc(O)cc(C2NC(=S)NC3=C2C(=O)C(=O)c2ccccc23)c1.
What is the InChIKey of 4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione?
The InChIKey is LTADLNRBXQNKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-9-6-10(8-11(22)7-9)15-14-16(21-19(25)20-15)12-4-2-3-5-13(12)17(23)18(14)24/h2-8,15,22H,1H3,(H2,20,21,25).
What are the key properties of 4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione?
4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione has a molecular weight of 350.40 g/mol, XLogP of 2.40, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-5-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione is sourced from PubChem (CID 162662896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).