(4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one

C24H16F3N3OS — CID 135912698

IUPAC(4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C24H16F3N3OS/c25-24(26,27)16-12-10-15(11-13-16)21-19(22-28-17-8-4-5-9-18(17)32-22)20(29-23(31)30-21)14-6-2-1-3-7-14/h1-13,21H,(H2,29,30,31)/t21-/m0/s1
InChIKeyVLWHBJYFGYHPTN-NRFANRHFSA-N
MW451.47 g/mol
LogP6.24
Rot. Bonds3

About (4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one

(4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 135912698) has the molecular formula C24H16F3N3OS and a molecular weight of 451.47 g/mol. Its IUPAC name is (4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID135912698
Molecular FormulaC24H16F3N3OS
Molecular Weight451.47 g/mol
Exact Mass451.10
IUPAC Name(4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C24H16F3N3OS/c25-24(26,27)16-12-10-15(11-13-16)21-19(22-28-17-8-4-5-9-18(17)32-22)20(29-23(31)30-21)14-6-2-1-3-7-14/h1-13,21H,(H2,29,30,31)/t21-/m0/s1
InChIKeyVLWHBJYFGYHPTN-NRFANRHFSA-N
XLogP6.24
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 135594475
(4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 135594476
(4R)-5-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 135895571
(4S)-5-(1,3-benzothiazol-2-yl)-4-[4-(difluoromethoxy)phenyl]-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 135907264
(4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 135577557
(4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 135577553
5-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 4101500
(4R)-5-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 136911790
(4R)-4-(4-fluorophenyl)-6-phenyl-5-quinolin-2-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 7745784
(4S)-4,6-diphenyl-5-quinolin-2-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 7745751
(4S)-5-(1H-benzimidazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 136810404
(4R)-5-benzoyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 7720649

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one (CID 135912698) is (4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one is O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@H](c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of (4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is VLWHBJYFGYHPTN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H16F3N3OS/c25-24(26,27)16-12-10-15(11-13-16)21-19(22-28-17-8-4-5-9-18(17)32-22)20(29-23(31)30-21)14-6-2-1-3-7-14/h1-13,21H,(H2,29,30,31)/t21-/m0/s1.
What are the key properties of (4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 451.47 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 135912698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).