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

C18H12N2O3S — CID 162663998

IUPAC4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1C(c1cccc(O)c1)NC(=S)N2
InChIInChI=1S/C18H12N2O3S/c21-10-5-3-4-9(8-10)14-13-15(20-18(24)19-14)11-6-1-2-7-12(11)16(22)17(13)23/h1-8,14,21H,(H2,19,20,24)
InChIKeyDBGWTLYSXTXTFL-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.09
Rot. Bonds1

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

4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione (PubChem CID 162663998) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione
PubChem CID162663998
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1C(c1cccc(O)c1)NC(=S)N2
InChIInChI=1S/C18H12N2O3S/c21-10-5-3-4-9(8-10)14-13-15(20-18(24)19-14)11-6-1-2-7-12(11)16(22)17(13)23/h1-8,14,21H,(H2,19,20,24)
InChIKeyDBGWTLYSXTXTFL-UHFFFAOYSA-N
XLogP2.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.09
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-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione?
The IUPAC name of 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione (CID 162663998) is 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione.
What is the SMILES notation for 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione?
The canonical SMILES for 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione is O=C1C(=O)c2ccccc2C2=C1C(c1cccc(O)c1)NC(=S)N2.
What is the InChIKey of 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione?
The InChIKey is DBGWTLYSXTXTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S/c21-10-5-3-4-9(8-10)14-13-15(20-18(24)19-14)11-6-1-2-7-12(11)16(22)17(13)23/h1-8,14,21H,(H2,19,20,24).
What are the key properties of 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione?
4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione has a molecular weight of 336.37 g/mol, XLogP of 2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione is sourced from PubChem (CID 162663998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).