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

C21H15N3OS2 — CID 135577557

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

(4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 135577557) has the molecular formula C21H15N3OS2 and a molecular weight of 389.51 g/mol. Its IUPAC name is (4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: (4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-2-one
• PubChem CID: 135577557
• Molecular Formula: C21H15N3OS2
• Molecular Weight: 389.51 g/mol
• Exact Mass: 389.07
• IUPAC Name: (4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-2-one
• SMILES: O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2cccs2)N1
• InChI: InChI=1S/C21H15N3OS2/c25-21-23-18(13-7-2-1-3-8-13)17(19(24-21)16-11-6-12-26-16)20-22-14-9-4-5-10-15(14)27-20/h1-12,19H,(H2,23,24,25)/t19-/m0/s1
• InChIKey: FNULIKHVLNPLKW-IBGZPJMESA-N
• XLogP: 5.28
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-2-one (CID 135577557) is (4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-2-one.

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

The canonical SMILES for (4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-2-one is O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2cccs2)N1.

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

The InChIKey is FNULIKHVLNPLKW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H15N3OS2/c25-21-23-18(13-7-2-1-3-8-13)17(19(24-21)16-11-6-12-26-16)20-22-14-9-4-5-10-15(14)27-20/h1-12,19H,(H2,23,24,25)/t19-/m0/s1.

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

(4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 389.51 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 135577557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).