3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C25H24N4O3S2 — CID 2467828

IUPAC3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2scc(-c3ccccc3)n12
InChIInChI=1S/C25H24N4O3S2/c30-24-17-22(26-25-29(24)23(19-33-25)21-9-5-2-6-10-21)18-27-12-14-28(15-13-27)34(31,32)16-11-20-7-3-1-4-8-20/h1-11,16-17,19H,12-15,18H2/b16-11+
InChIKeyADAJSSGCPGEATK-LFIBNONCSA-N
MW492.63 g/mol
LogP3.54
Rot. Bonds6

About 3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2467828) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2467828
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Name3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2scc(-c3ccccc3)n12
InChIInChI=1S/C25H24N4O3S2/c30-24-17-22(26-25-29(24)23(19-33-25)21-9-5-2-6-10-21)18-27-12-14-28(15-13-27)34(31,32)16-11-20-7-3-1-4-8-20/h1-11,16-17,19H,12-15,18H2/b16-11+
InChIKeyADAJSSGCPGEATK-LFIBNONCSA-N
XLogP3.54
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2467828) is 3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2scc(-c3ccccc3)n12.
What is the InChIKey of 3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ADAJSSGCPGEATK-LFIBNONCSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c30-24-17-22(26-25-29(24)23(19-33-25)21-9-5-2-6-10-21)18-27-12-14-28(15-13-27)34(31,32)16-11-20-7-3-1-4-8-20/h1-11,16-17,19H,12-15,18H2/b16-11+.
What are the key properties of 3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 492.63 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2467828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).