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

C23H17N3O2S — CID 135594476

IUPAC(4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2ccc(O)cc2)N1
InChIInChI=1S/C23H17N3O2S/c27-16-12-10-15(11-13-16)21-19(22-24-17-8-4-5-9-18(17)29-22)20(25-23(28)26-21)14-6-2-1-3-7-14/h1-13,21,27H,(H2,25,26,28)/t21-/m1/s1
InChIKeyITMSJXGZYSYOEK-OAQYLSRUSA-N
MW399.48 g/mol
LogP4.92
Rot. Bonds3

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

(4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 135594476) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is (4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID135594476
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name(4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2ccc(O)cc2)N1
InChIInChI=1S/C23H17N3O2S/c27-16-12-10-15(11-13-16)21-19(22-24-17-8-4-5-9-18(17)29-22)20(25-23(28)26-21)14-6-2-1-3-7-14/h1-13,21,27H,(H2,25,26,28)/t21-/m1/s1
InChIKeyITMSJXGZYSYOEK-OAQYLSRUSA-N
XLogP4.92
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 135895571
(4S)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 135912698
(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-pyridin-2-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 135577553
(4R)-5-(1,3-benzothiazol-2-yl)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 135577557
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
(4S)-4,6-diphenyl-5-quinolin-2-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 7745751
(4R)-4-(4-fluorophenyl)-6-phenyl-5-quinolin-2-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 7745784
(4S)-5-(1H-benzimidazol-2-yl)-4-(4-fluorophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 136810404
4-(3,5-diacetyl-4-hydroxyphenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 51348811

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 135594476) is (4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)[C@@H](c2ccc(O)cc2)N1.
What is the InChIKey of (4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is ITMSJXGZYSYOEK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H17N3O2S/c27-16-12-10-15(11-13-16)21-19(22-24-17-8-4-5-9-18(17)29-22)20(25-23(28)26-21)14-6-2-1-3-7-14/h1-13,21,27H,(H2,25,26,28)/t21-/m1/s1.
What are the key properties of (4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
(4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 399.48 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(1,3-benzothiazol-2-yl)-4-(4-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 135594476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).