3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one

C14H12FN3OS — CID 39005221

IUPAC3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one
SMILESCCc1nc(Cn2cnc3cc(F)ccc3c2=O)cs1
InChIInChI=1S/C14H12FN3OS/c1-2-13-17-10(7-20-13)6-18-8-16-12-5-9(15)3-4-11(12)14(18)19/h3-5,7-8H,2,6H2,1H3
InChIKeyPHYRLKRHFVEDJJ-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.60
Rot. Bonds3

About 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one

3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one (PubChem CID 39005221) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one
PubChem CID39005221
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one
SMILESCCc1nc(Cn2cnc3cc(F)ccc3c2=O)cs1
InChIInChI=1S/C14H12FN3OS/c1-2-13-17-10(7-20-13)6-18-8-16-12-5-9(15)3-4-11(12)14(18)19/h3-5,7-8H,2,6H2,1H3
InChIKeyPHYRLKRHFVEDJJ-UHFFFAOYSA-N
XLogP2.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-~{Tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one
CID 39533725
PqsR-IN-2
CID 154700564
PqsR-IN-1
CID 154700574
3-Methyl-2-[2-(4-methyl-5-thiazolyl)ethylthio]-4-quinazolinone
CID 712173
2-[(Dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one
CID 2086912
3-[(4-Tert-butyl-1,3-thiazol-2-yl)methyl]-2-[(dimethylamino)methyl]quinazolin-4-one
CID 2104885
2-[(2-Phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607
3-(1,3-Benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
6-Chloro-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
CID 7587276
6-Chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
CID 162650982
6-Chloro-3-[[2-(2-methylbutyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
CID 162676457
6-Chloro-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
CID 162677054

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one?
The IUPAC name of 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one (CID 39005221) is 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one?
The canonical SMILES for 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one is CCc1nc(Cn2cnc3cc(F)ccc3c2=O)cs1.
What is the InChIKey of 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one?
The InChIKey is PHYRLKRHFVEDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-2-13-17-10(7-20-13)6-18-8-16-12-5-9(15)3-4-11(12)14(18)19/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one?
3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one has a molecular weight of 289.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-fluoroquinazolin-4-one is sourced from PubChem (CID 39005221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).