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

C23H16BrN3OS — CID 4101500

IUPAC5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)C(c2cccc(Br)c2)N1
InChIInChI=1S/C23H16BrN3OS/c24-16-10-6-9-15(13-16)21-19(22-25-17-11-4-5-12-18(17)29-22)20(26-23(28)27-21)14-7-2-1-3-8-14/h1-13,21H,(H2,26,27,28)
InChIKeyCSCJXQZMRXZILE-UHFFFAOYSA-N
MW462.37 g/mol
LogP5.98
Rot. Bonds3

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

5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 4101500) has the molecular formula C23H16BrN3OS and a molecular weight of 462.37 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID4101500
Molecular FormulaC23H16BrN3OS
Molecular Weight462.37 g/mol
Exact Mass461.02
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)C(c2cccc(Br)c2)N1
InChIInChI=1S/C23H16BrN3OS/c24-16-10-6-9-15(13-16)21-19(22-25-17-11-4-5-12-18(17)29-22)20(26-23(28)27-21)14-7-2-1-3-8-14/h1-13,21H,(H2,26,27,28)
InChIKeyCSCJXQZMRXZILE-UHFFFAOYSA-N
XLogP5.98
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 55.98
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-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 4101500) is 5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)C(c2cccc(Br)c2)N1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is CSCJXQZMRXZILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3OS/c24-16-10-6-9-15(13-16)21-19(22-25-17-11-4-5-12-18(17)29-22)20(26-23(28)27-21)14-7-2-1-3-8-14/h1-13,21H,(H2,26,27,28).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 462.37 g/mol, XLogP of 5.98, 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-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 4101500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).