3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C27H18F3N3O2S — CID 126310726

IUPAC3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCc1ccc(Sc2ccc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)o2)cc1
InChIInChI=1S/C27H18F3N3O2S/c1-17-9-12-21(13-10-17)36-24-14-11-20(35-24)16-31-33-25(18-5-4-6-19(15-18)27(28,29)30)32-23-8-3-2-7-22(23)26(33)34/h2-16H,1H3
InChIKeyLQSKNEVPUBOFMR-UHFFFAOYSA-N
MW505.52 g/mol
LogP7.02
Rot. Bonds5

About 3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126310726) has the molecular formula C27H18F3N3O2S and a molecular weight of 505.52 g/mol. Its IUPAC name is 3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126310726
Molecular FormulaC27H18F3N3O2S
Molecular Weight505.52 g/mol
Exact Mass505.11
IUPAC Name3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCc1ccc(Sc2ccc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)o2)cc1
InChIInChI=1S/C27H18F3N3O2S/c1-17-9-12-21(13-10-17)36-24-14-11-20(35-24)16-31-33-25(18-5-4-6-19(15-18)27(28,29)30)32-23-8-3-2-7-22(23)26(33)34/h2-16H,1H3
InChIKeyLQSKNEVPUBOFMR-UHFFFAOYSA-N
XLogP7.02
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-3-[(5-phenylsulfanylfuran-2-yl)methylideneamino]quinazolin-4-one
CID 3886243
3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126306983
ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
CID 126295559
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]quinazolin-4-one
CID 126286727
3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300832
3-[(3-methylfuran-2-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288265
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303154
3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126286127
3-[(1-ethylindol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126290786
3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126290708
3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302094

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126310726) is 3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is Cc1ccc(Sc2ccc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)o2)cc1.
What is the InChIKey of 3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is LQSKNEVPUBOFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N3O2S/c1-17-9-12-21(13-10-17)36-24-14-11-20(35-24)16-31-33-25(18-5-4-6-19(15-18)27(28,29)30)32-23-8-3-2-7-22(23)26(33)34/h2-16H,1H3.
What are the key properties of 3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 505.52 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126310726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).