6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C22H15N3O3S — CID 135480120

IUPAC6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(C(/C=N/c1cnc2sccn2c1=O)=C(/O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15N3O3S/c26-19(15-7-3-1-4-8-15)17(20(27)16-9-5-2-6-10-16)13-23-18-14-24-22-25(21(18)28)11-12-29-22/h1-14,26H/b19-17+,23-13+
InChIKeyVERINIVLIAWHSR-RWVULBTQSA-N
MW401.45 g/mol
LogP4.31
Rot. Bonds5

About 6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135480120) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID135480120
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(C(/C=N/c1cnc2sccn2c1=O)=C(/O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15N3O3S/c26-19(15-7-3-1-4-8-15)17(20(27)16-9-5-2-6-10-16)13-23-18-14-24-22-25(21(18)28)11-12-29-22/h1-14,26H/b19-17+,23-13+
InChIKeyVERINIVLIAWHSR-RWVULBTQSA-N
XLogP4.31
TPSA84.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 135480120) is 6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(C(/C=N/c1cnc2sccn2c1=O)=C(/O)c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VERINIVLIAWHSR-RWVULBTQSA-N. The full InChI is InChI=1S/C22H15N3O3S/c26-19(15-7-3-1-4-8-15)17(20(27)16-9-5-2-6-10-16)13-23-18-14-24-22-25(21(18)28)11-12-29-22/h1-14,26H/b19-17+,23-13+.
What are the key properties of 6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 401.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135480120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).