4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

C23H14ClFN2OS2 — CID 20881346

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(=S)sc(-c3ccccc3)c2n1Cc1c(F)cccc1Cl
InChIInChI=1S/C23H14ClFN2OS2/c24-17-10-6-11-18(25)16(17)13-26-21-20(14-7-2-1-3-8-14)30-23(29)27(21)19-12-5-4-9-15(19)22(26)28/h1-12H,13H2
InChIKeyQESKTYRXBYENIF-UHFFFAOYSA-N
MW452.96 g/mol
LogP6.55
Rot. Bonds3

About 4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 20881346) has the molecular formula C23H14ClFN2OS2 and a molecular weight of 452.96 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID20881346
Molecular FormulaC23H14ClFN2OS2
Molecular Weight452.96 g/mol
Exact Mass452.02
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(=S)sc(-c3ccccc3)c2n1Cc1c(F)cccc1Cl
InChIInChI=1S/C23H14ClFN2OS2/c24-17-10-6-11-18(25)16(17)13-26-21-20(14-7-2-1-3-8-14)30-23(29)27(21)19-12-5-4-9-15(19)22(26)28/h1-12H,13H2
InChIKeyQESKTYRXBYENIF-UHFFFAOYSA-N
XLogP6.55
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881340
3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881306
4-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881352
4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20931653
4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 171146045
4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 22588351
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 46295968
4-[(2-fluorophenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881392
3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 46295953
3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881304
3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20931661
N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide
CID 92727184

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 20881346) is 4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is O=c1c2ccccc2n2c(=S)sc(-c3ccccc3)c2n1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is QESKTYRXBYENIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN2OS2/c24-17-10-6-11-18(25)16(17)13-26-21-20(14-7-2-1-3-8-14)30-23(29)27(21)19-12-5-4-9-15(19)22(26)28/h1-12H,13H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 452.96 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 20881346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).