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

C23H16FN3OS — CID 5176262

IUPAC5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)C(c2ccc(F)cc2)N1
InChIInChI=1S/C23H16FN3OS/c24-16-12-10-15(11-13-16)21-19(22-25-17-8-4-5-9-18(17)29-22)20(26-23(28)27-21)14-6-2-1-3-7-14/h1-13,21H,(H2,26,27,28)
InChIKeyQUUXEFRWKBUKFP-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.36
Rot. Bonds3

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

5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 5176262) has the molecular formula C23H16FN3OS and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID5176262
Molecular FormulaC23H16FN3OS
Molecular Weight401.47 g/mol
Exact Mass401.10
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)C(c2ccc(F)cc2)N1
InChIInChI=1S/C23H16FN3OS/c24-16-12-10-15(11-13-16)21-19(22-25-17-8-4-5-9-18(17)29-22)20(26-23(28)27-21)14-6-2-1-3-7-14/h1-13,21H,(H2,26,27,28)
InChIKeyQUUXEFRWKBUKFP-UHFFFAOYSA-N
XLogP5.36
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 5176262) is 5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)C(c2ccc(F)cc2)N1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is QUUXEFRWKBUKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3OS/c24-16-12-10-15(11-13-16)21-19(22-25-17-8-4-5-9-18(17)29-22)20(26-23(28)27-21)14-6-2-1-3-7-14/h1-13,21H,(H2,26,27,28).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 401.47 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 5176262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).