6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one

C14H7ClF2N2OS — CID 4829978

IUPAC6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2[nH]c(=S)n1-c1ccc(F)cc1F
InChIInChI=1S/C14H7ClF2N2OS/c15-7-1-3-11-9(5-7)13(20)19(14(21)18-11)12-4-2-8(16)6-10(12)17/h1-6H,(H,18,21)
InChIKeyHPPVPBXAAJTMNK-UHFFFAOYSA-N
MW324.74 g/mol
LogP3.98
Rot. Bonds1

About 6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one

6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4829978) has the molecular formula C14H7ClF2N2OS and a molecular weight of 324.74 g/mol. Its IUPAC name is 6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4829978
Molecular FormulaC14H7ClF2N2OS
Molecular Weight324.74 g/mol
Exact Mass323.99
IUPAC Name6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2[nH]c(=S)n1-c1ccc(F)cc1F
InChIInChI=1S/C14H7ClF2N2OS/c15-7-1-3-11-9(5-7)13(20)19(14(21)18-11)12-4-2-8(16)6-10(12)17/h1-6H,(H,18,21)
InChIKeyHPPVPBXAAJTMNK-UHFFFAOYSA-N
XLogP3.98
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 53.98
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 6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4829978) is 6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cc(Cl)ccc2[nH]c(=S)n1-c1ccc(F)cc1F.
What is the InChIKey of 6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is HPPVPBXAAJTMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2N2OS/c15-7-1-3-11-9(5-7)13(20)19(14(21)18-11)12-4-2-8(16)6-10(12)17/h1-6H,(H,18,21).
What are the key properties of 6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 324.74 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,4-difluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4829978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).