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

C18H11ClN2O3S — CID 162664766

IUPAC4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1C(c1ccc(Cl)c(O)c1)NC(=S)N2
InChIInChI=1S/C18H11ClN2O3S/c19-11-6-5-8(7-12(11)22)14-13-15(21-18(25)20-14)9-3-1-2-4-10(9)16(23)17(13)24/h1-7,14,22H,(H2,20,21,25)
InChIKeyXIHJCHPQDXHBNF-UHFFFAOYSA-N
MW370.82 g/mol
LogP2.74
Rot. Bonds1

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

4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione (PubChem CID 162664766) has the molecular formula C18H11ClN2O3S and a molecular weight of 370.82 g/mol. Its IUPAC name is 4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione.

Molecular Properties

Compound Name4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione
PubChem CID162664766
Molecular FormulaC18H11ClN2O3S
Molecular Weight370.82 g/mol
Exact Mass370.02
IUPAC Name4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1C(c1ccc(Cl)c(O)c1)NC(=S)N2
InChIInChI=1S/C18H11ClN2O3S/c19-11-6-5-8(7-12(11)22)14-13-15(21-18(25)20-14)9-3-1-2-4-10(9)16(23)17(13)24/h1-7,14,22H,(H2,20,21,25)
InChIKeyXIHJCHPQDXHBNF-UHFFFAOYSA-N
XLogP2.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 52.74
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-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione?
The IUPAC name of 4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione (CID 162664766) is 4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione.
What is the SMILES notation for 4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione?
The canonical SMILES for 4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione is O=C1C(=O)c2ccccc2C2=C1C(c1ccc(Cl)c(O)c1)NC(=S)N2.
What is the InChIKey of 4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione?
The InChIKey is XIHJCHPQDXHBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O3S/c19-11-6-5-8(7-12(11)22)14-13-15(21-18(25)20-14)9-3-1-2-4-10(9)16(23)17(13)24/h1-7,14,22H,(H2,20,21,25).
What are the key properties of 4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione?
4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione has a molecular weight of 370.82 g/mol, XLogP of 2.74, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione is sourced from PubChem (CID 162664766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).