(1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one

C24H14F3N3OS2 — CID 2393095

IUPAC(1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one
SMILESO=C1N[C@@](c2ccccc2)(C(F)(F)F)N2C(=C1c1nc3ccccc3s1)Sc1ccccc12
InChIInChI=1S/C24H14F3N3OS2/c25-24(26,27)23(14-8-2-1-3-9-14)29-20(31)19(21-28-15-10-4-6-12-17(15)32-21)22-30(23)16-11-5-7-13-18(16)33-22/h1-13H,(H,29,31)/t23-/m1/s1
InChIKeyHSDPPEICXZHRAW-HSZRJFAPSA-N
MW481.52 g/mol
LogP6.12
Rot. Bonds2

About (1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one

(1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one (PubChem CID 2393095) has the molecular formula C24H14F3N3OS2 and a molecular weight of 481.52 g/mol. Its IUPAC name is (1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one.

Molecular Properties

Compound Name(1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one
PubChem CID2393095
Molecular FormulaC24H14F3N3OS2
Molecular Weight481.52 g/mol
Exact Mass481.05
IUPAC Name(1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one
SMILESO=C1N[C@@](c2ccccc2)(C(F)(F)F)N2C(=C1c1nc3ccccc3s1)Sc1ccccc12
InChIInChI=1S/C24H14F3N3OS2/c25-24(26,27)23(14-8-2-1-3-9-14)29-20(31)19(21-28-15-10-4-6-12-17(15)32-21)22-30(23)16-11-5-7-13-18(16)33-22/h1-13H,(H,29,31)/t23-/m1/s1
InChIKeyHSDPPEICXZHRAW-HSZRJFAPSA-N
XLogP6.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one?
The IUPAC name of (1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one (CID 2393095) is (1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one.
What is the SMILES notation for (1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one?
The canonical SMILES for (1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one is O=C1N[C@@](c2ccccc2)(C(F)(F)F)N2C(=C1c1nc3ccccc3s1)Sc1ccccc12.
What is the InChIKey of (1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one?
The InChIKey is HSDPPEICXZHRAW-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H14F3N3OS2/c25-24(26,27)23(14-8-2-1-3-9-14)29-20(31)19(21-28-15-10-4-6-12-17(15)32-21)22-30(23)16-11-5-7-13-18(16)33-22/h1-13H,(H,29,31)/t23-/m1/s1.
What are the key properties of (1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one?
(1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one has a molecular weight of 481.52 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-(1,3-benzothiazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-3-one is sourced from PubChem (CID 2393095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).