2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one

C18H12ClFN4OS2 — CID 33113620

IUPAC2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3nnsc3Cl)nc3ccccc3c2=O)cc1F
InChIInChI=1S/C18H12ClFN4OS2/c1-10-6-7-11(8-13(10)20)24-17(25)12-4-2-3-5-14(12)21-18(24)26-9-15-16(19)27-23-22-15/h2-8H,9H2,1H3
InChIKeyWRBGXEFKKOKEAG-UHFFFAOYSA-N
MW418.91 g/mol
LogP4.63
Rot. Bonds4

About 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one

2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one (PubChem CID 33113620) has the molecular formula C18H12ClFN4OS2 and a molecular weight of 418.91 g/mol. Its IUPAC name is 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
PubChem CID33113620
Molecular FormulaC18H12ClFN4OS2
Molecular Weight418.91 g/mol
Exact Mass418.01
IUPAC Name2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3nnsc3Cl)nc3ccccc3c2=O)cc1F
InChIInChI=1S/C18H12ClFN4OS2/c1-10-6-7-11(8-13(10)20)24-17(25)12-4-2-3-5-14(12)21-18(24)26-9-15-16(19)27-23-22-15/h2-8H,9H2,1H3
InChIKeyWRBGXEFKKOKEAG-UHFFFAOYSA-N
XLogP4.63
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 29386280
4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 33111662
3-(3-fluoro-4-methylphenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27927500
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 17463835
3-(3-fluoro-4-methylphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 24522638
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
3-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 24589752
N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33112396
3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
CID 2569838
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 55465106
3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2729986
N-(2-cyanoethyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 33112385

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one (CID 33113620) is 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one is Cc1ccc(-n2c(SCc3nnsc3Cl)nc3ccccc3c2=O)cc1F.
What is the InChIKey of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
The InChIKey is WRBGXEFKKOKEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4OS2/c1-10-6-7-11(8-13(10)20)24-17(25)12-4-2-3-5-14(12)21-18(24)26-9-15-16(19)27-23-22-15/h2-8H,9H2,1H3.
What are the key properties of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one?
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one has a molecular weight of 418.91 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 33113620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).