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

C23H19F3N2OS — CID 118726552

IUPAC3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)N=C1Sc3ccccc3N1C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19F3N2OS/c1-22(2)11-15-19(17(29)12-22)20(13-7-9-14(10-8-13)23(24,25)26)28-16-5-3-4-6-18(16)30-21(28)27-15/h3-10,20H,11-12H2,1-2H3
InChIKeyRHDVHTLFINRRHZ-UHFFFAOYSA-N
MW428.48 g/mol
LogP6.37
Rot. Bonds1

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

3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one (PubChem CID 118726552) has the molecular formula C23H19F3N2OS and a molecular weight of 428.48 g/mol. Its IUPAC name is 3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one.

Molecular Properties

Compound Name3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
PubChem CID118726552
Molecular FormulaC23H19F3N2OS
Molecular Weight428.48 g/mol
Exact Mass428.12
IUPAC Name3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)N=C1Sc3ccccc3N1C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19F3N2OS/c1-22(2)11-15-19(17(29)12-22)20(13-7-9-14(10-8-13)23(24,25)26)28-16-5-3-4-6-18(16)30-21(28)27-15/h3-10,20H,11-12H2,1-2H3
InChIKeyRHDVHTLFINRRHZ-UHFFFAOYSA-N
XLogP6.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 155569209
(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 73351085
12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
CID 118726551
3,3-dimethyl-12-[2-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
CID 118726553
N-(3-pentyl-1,3-benzothiazol-2-ylidene)-4-(trifluoromethyl)benzamide
CID 155553908
1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
CID 122190919
1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
CID 122190929
1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
CID 122190933
1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
CID 122190934
(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone
CID 73349532
2-Phenyl-10-thia-3,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4,6,8,11,15,17,19-octaene-14,21-dione
CID 76314602
2-(4-Methylphenyl)-10-thia-3,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4,6,8,11,15,17,19-octaene-14,21-dione
CID 76318176

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
The IUPAC name of 3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one (CID 118726552) is 3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one.
What is the SMILES notation for 3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
The canonical SMILES for 3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one is CC1(C)CC(=O)C2=C(C1)N=C1Sc3ccccc3N1C2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
The InChIKey is RHDVHTLFINRRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2OS/c1-22(2)11-15-19(17(29)12-22)20(13-7-9-14(10-8-13)23(24,25)26)28-16-5-3-4-6-18(16)30-21(28)27-15/h3-10,20H,11-12H2,1-2H3.
What are the key properties of 3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one has a molecular weight of 428.48 g/mol, XLogP of 6.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one is sourced from PubChem (CID 118726552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).