3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

C15H11ClN2OS — CID 807538

IUPAC3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1Cl
InChIInChI=1S/C15H11ClN2OS/c16-12-7-3-1-5-10(12)9-18-14(19)11-6-2-4-8-13(11)17-15(18)20/h1-8H,9H2,(H,17,20)
InChIKeyRZBBMHDOJJOIMR-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.76
Rot. Bonds2

About 3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 807538) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID807538
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1Cl
InChIInChI=1S/C15H11ClN2OS/c16-12-7-3-1-5-10(12)9-18-14(19)11-6-2-4-8-13(11)17-15(18)20/h1-8H,9H2,(H,17,20)
InChIKeyRZBBMHDOJJOIMR-UHFFFAOYSA-N
XLogP3.76
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 807538) is 3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is RZBBMHDOJJOIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c16-12-7-3-1-5-10(12)9-18-14(19)11-6-2-4-8-13(11)17-15(18)20/h1-8H,9H2,(H,17,20).
What are the key properties of 3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 302.79 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 807538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).