(4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

C24H17F2N3O2S — CID 135907264

About (4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

(4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 135907264) has the molecular formula C24H17F2N3O2S and a molecular weight of 449.48 g/mol. Its IUPAC name is (4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: (4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
• PubChem CID: 135907264
• Molecular Formula: C24H17F2N3O2S
• Molecular Weight: 449.48 g/mol
• Exact Mass: 449.10
• IUPAC Name: (4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
• SMILES: O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2ccc(OC(F)F)cc2)N1
• InChI: InChI=1S/C24H17F2N3O2S/c25-23(26)31-16-12-10-15(11-13-16)21-19(22-27-17-8-4-5-9-18(17)32-22)20(28-24(30)29-21)14-6-2-1-3-7-14/h1-13,21,23H,(H2,28,29,30)/t21-/m0/s1
• InChIKey: GWHTZLLNCYPMNP-NRFANRHFSA-N
• XLogP: 5.82
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.48
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?

The IUPAC name of (4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 135907264) is (4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

What is the SMILES notation for (4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?

The canonical SMILES for (4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2ccc(OC(F)F)cc2)N1.

What is the InChIKey of (4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?

The InChIKey is GWHTZLLNCYPMNP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H17F2N3O2S/c25-23(26)31-16-12-10-15(11-13-16)21-19(22-27-17-8-4-5-9-18(17)32-22)20(28-24(30)29-21)14-6-2-1-3-7-14/h1-13,21,23H,(H2,28,29,30)/t21-/m0/s1.

What are the key properties of (4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?

(4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 449.48 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 135907264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).