3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one

C20H16FN3OS2 — CID 2618894

IUPAC3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1nc(CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cs1
InChIInChI=1S/C20H16FN3OS2/c1-13-22-16(11-26-13)12-27-20-23-18-5-3-2-4-17(18)19(25)24(20)10-14-6-8-15(21)9-7-14/h2-9,11H,10,12H2,1H3
InChIKeyMIOCIHJEURJUNH-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.64
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one

3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 2618894) has the molecular formula C20H16FN3OS2 and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID2618894
Molecular FormulaC20H16FN3OS2
Molecular Weight397.50 g/mol
Exact Mass397.07
IUPAC Name3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1nc(CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cs1
InChIInChI=1S/C20H16FN3OS2/c1-13-22-16(11-26-13)12-27-20-23-18-5-3-2-4-17(18)19(25)24(20)10-14-6-8-15(21)9-7-14/h2-9,11H,10,12H2,1H3
InChIKeyMIOCIHJEURJUNH-UHFFFAOYSA-N
XLogP4.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (CID 2618894) is 3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is Cc1nc(CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cs1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is MIOCIHJEURJUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS2/c1-13-22-16(11-26-13)12-27-20-23-18-5-3-2-4-17(18)19(25)24(20)10-14-6-8-15(21)9-7-14/h2-9,11H,10,12H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 397.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2618894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).