(4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

C23H15Br2N3O2S — CID 136911790

About (4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

(4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 136911790) has the molecular formula C23H15Br2N3O2S and a molecular weight of 557.27 g/mol. Its IUPAC name is (4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: (4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
• PubChem CID: 136911790
• Molecular Formula: C23H15Br2N3O2S
• Molecular Weight: 557.27 g/mol
• Exact Mass: 554.93
• IUPAC Name: (4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
• SMILES: O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2cc(Br)cc(Br)c2O)N1
• InChI: InChI=1S/C23H15Br2N3O2S/c24-13-10-14(21(29)15(25)11-13)20-18(22-26-16-8-4-5-9-17(16)31-22)19(27-23(30)28-20)12-6-2-1-3-7-12/h1-11,20,29H,(H2,27,28,30)/t20-/m1/s1
• InChIKey: AOPGVXGXMGVWEX-HXUWFJFHSA-N
• XLogP: 6.45
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.27
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?

The IUPAC name of (4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 136911790) is (4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

What is the SMILES notation for (4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?

The canonical SMILES for (4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2cc(Br)cc(Br)c2O)N1.

What is the InChIKey of (4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?

The InChIKey is AOPGVXGXMGVWEX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H15Br2N3O2S/c24-13-10-14(21(29)15(25)11-13)20-18(22-26-16-8-4-5-9-17(16)31-22)19(27-23(30)28-20)12-6-2-1-3-7-12/h1-11,20,29H,(H2,27,28,30)/t20-/m1/s1.

What are the key properties of (4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?

(4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 557.27 g/mol, XLogP of 6.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 136911790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).