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

C24H19N3O2S — CID 4054606

IUPAC5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19N3O2S/c1-29-17-13-11-16(12-14-17)22-20(23-25-18-9-5-6-10-19(18)30-23)21(26-24(28)27-22)15-7-3-2-4-8-15/h2-14,22H,1H3,(H2,26,27,28)
InChIKeyVQMJNYZFUBUAIM-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.23
Rot. Bonds4

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

5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 4054606) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID4054606
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19N3O2S/c1-29-17-13-11-16(12-14-17)22-20(23-25-18-9-5-6-10-19(18)30-23)21(26-24(28)27-22)15-7-3-2-4-8-15/h2-14,22H,1H3,(H2,26,27,28)
InChIKeyVQMJNYZFUBUAIM-UHFFFAOYSA-N
XLogP5.23
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 4054606) is 5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is COc1ccc(C2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is VQMJNYZFUBUAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-29-17-13-11-16(12-14-17)22-20(23-25-18-9-5-6-10-19(18)30-23)21(26-24(28)27-22)15-7-3-2-4-8-15/h2-14,22H,1H3,(H2,26,27,28).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 413.50 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 4054606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).