6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one

C12H7ClN2OS — CID 78577473

IUPAC6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2cc3cccc(Cl)c3cc12
InChIInChI=1S/C12H7ClN2OS/c13-9-3-1-2-6-4-10-8(5-7(6)9)11(16)15-12(17)14-10/h1-5H,(H2,14,15,16,17)
InChIKeyKGCDDCOFCLJSOM-UHFFFAOYSA-N
MW262.72 g/mol
LogP3.39
Rot. Bonds

About 6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one

6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one (PubChem CID 78577473) has the molecular formula C12H7ClN2OS and a molecular weight of 262.72 g/mol. Its IUPAC name is 6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one
PubChem CID78577473
Molecular FormulaC12H7ClN2OS
Molecular Weight262.72 g/mol
Exact Mass262.00
IUPAC Name6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one
SMILESO=c1[nH]c(=S)[nH]c2cc3cccc(Cl)c3cc12
InChIInChI=1S/C12H7ClN2OS/c13-9-3-1-2-6-4-10-8(5-7(6)9)11(16)15-12(17)14-10/h1-5H,(H2,14,15,16,17)
InChIKeyKGCDDCOFCLJSOM-UHFFFAOYSA-N
XLogP3.39
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one?
The IUPAC name of 6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one (CID 78577473) is 6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one?
The canonical SMILES for 6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one is O=c1[nH]c(=S)[nH]c2cc3cccc(Cl)c3cc12.
What is the InChIKey of 6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one?
The InChIKey is KGCDDCOFCLJSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2OS/c13-9-3-1-2-6-4-10-8(5-7(6)9)11(16)15-12(17)14-10/h1-5H,(H2,14,15,16,17).
What are the key properties of 6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one?
6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one has a molecular weight of 262.72 g/mol, XLogP of 3.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-sulfanylidene-1H-benzo[g]quinazolin-4-one is sourced from PubChem (CID 78577473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).