12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one

C22H19FN2OS — CID 118726551

IUPAC12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)N=C1Sc3ccccc3N1C2c1ccc(F)cc1
InChIInChI=1S/C22H19FN2OS/c1-22(2)11-15-19(17(26)12-22)20(13-7-9-14(23)10-8-13)25-16-5-3-4-6-18(16)27-21(25)24-15/h3-10,20H,11-12H2,1-2H3
InChIKeyPWTZBRLIIHMMQK-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.49
Rot. Bonds1

About 12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one

12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one (PubChem CID 118726551) has the molecular formula C22H19FN2OS and a molecular weight of 378.47 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one.

Molecular Properties

Compound Name12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
PubChem CID118726551
Molecular FormulaC22H19FN2OS
Molecular Weight378.47 g/mol
Exact Mass378.12
IUPAC Name12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)N=C1Sc3ccccc3N1C2c1ccc(F)cc1
InChIInChI=1S/C22H19FN2OS/c1-22(2)11-15-19(17(26)12-22)20(13-7-9-14(23)10-8-13)25-16-5-3-4-6-18(16)27-21(25)24-15/h3-10,20H,11-12H2,1-2H3
InChIKeyPWTZBRLIIHMMQK-UHFFFAOYSA-N
XLogP5.49
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
The IUPAC name of 12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one (CID 118726551) is 12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one.
What is the SMILES notation for 12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
The canonical SMILES for 12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one is CC1(C)CC(=O)C2=C(C1)N=C1Sc3ccccc3N1C2c1ccc(F)cc1.
What is the InChIKey of 12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
The InChIKey is PWTZBRLIIHMMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2OS/c1-22(2)11-15-19(17(26)12-22)20(13-7-9-14(23)10-8-13)25-16-5-3-4-6-18(16)27-21(25)24-15/h3-10,20H,11-12H2,1-2H3.
What are the key properties of 12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one has a molecular weight of 378.47 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one is sourced from PubChem (CID 118726551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).