8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one

C27H18FN3O2S2 — CID 169263792

IUPAC8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
SMILESO=c1c2cccc(Nc3ccc(F)cc3)c2nc2n1-c1ccc(SCc3ccccc3)cc1S2=O
InChIInChI=1S/C27H18FN3O2S2/c28-18-9-11-19(12-10-18)29-22-8-4-7-21-25(22)30-27-31(26(21)32)23-14-13-20(15-24(23)35(27)33)34-16-17-5-2-1-3-6-17/h1-15,29H,16H2
InChIKeyOUIRIABIGDJSSY-UHFFFAOYSA-N
MW499.59 g/mol
LogP6.04
Rot. Bonds5

About 8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one

8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one (PubChem CID 169263792) has the molecular formula C27H18FN3O2S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one.

Molecular Properties

Compound Name8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
PubChem CID169263792
Molecular FormulaC27H18FN3O2S2
Molecular Weight499.59 g/mol
Exact Mass499.08
IUPAC Name8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
SMILESO=c1c2cccc(Nc3ccc(F)cc3)c2nc2n1-c1ccc(SCc3ccccc3)cc1S2=O
InChIInChI=1S/C27H18FN3O2S2/c28-18-9-11-19(12-10-18)29-22-8-4-7-21-25(22)30-27-31(26(21)32)23-14-13-20(15-24(23)35(27)33)34-16-17-5-2-1-3-6-17/h1-15,29H,16H2
InChIKeyOUIRIABIGDJSSY-UHFFFAOYSA-N
XLogP6.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one with MolForge

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Related Compounds

8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione
CID 169263906
8-fluoro-4-phenylmethoxyindolo[2,1-b]quinazoline-6,12-dione
CID 505821
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
N-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-amine
CID 119103715
2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
CID 135510983
N-(4-chlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4680018
4-[[2-(4-fluorophenyl)quinolin-4-yl]amino]phenol
CID 10882081
N-(2,3-dichlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3641559
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620
2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 23935266

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?
The IUPAC name of 8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one (CID 169263792) is 8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one.
What is the SMILES notation for 8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?
The canonical SMILES for 8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one is O=c1c2cccc(Nc3ccc(F)cc3)c2nc2n1-c1ccc(SCc3ccccc3)cc1S2=O.
What is the InChIKey of 8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?
The InChIKey is OUIRIABIGDJSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN3O2S2/c28-18-9-11-19(12-10-18)29-22-8-4-7-21-25(22)30-27-31(26(21)32)23-14-13-20(15-24(23)35(27)33)34-16-17-5-2-1-3-6-17/h1-15,29H,16H2.
What are the key properties of 8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?
8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one has a molecular weight of 499.59 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-4-(4-fluoroanilino)-6-oxo-[1,3]benzothiazolo[2,3-b]quinazolin-12-one is sourced from PubChem (CID 169263792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).