4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one

C36H31NO5S — CID 54346173

About 4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one

4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one (PubChem CID 54346173) has the molecular formula C36H31NO5S and a molecular weight of 589.71 g/mol. Its IUPAC name is 4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one.

Molecular Properties

• Compound Name: 4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one
• PubChem CID: 54346173
• Molecular Formula: C36H31NO5S
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.19
• IUPAC Name: 4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one
• SMILES: CC(C)(C=C1N=C(c2ccccc2)SC1=O)C1CC(=O)c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2O1
• InChI: InChI=1S/C36H31NO5S/c1-36(2,21-28-35(39)43-34(37-28)26-16-10-5-11-17-26)32-20-29(38)33-30(41-23-25-14-8-4-9-15-25)18-27(19-31(33)42-32)40-22-24-12-6-3-7-13-24/h3-19,21,32H,20,22-23H2,1-2H3
• InChIKey: UCLPHMDKJQQQFV-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 74.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one?

The IUPAC name of 4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one (CID 54346173) is 4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one.

What is the SMILES notation for 4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one?

The canonical SMILES for 4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one is CC(C)(C=C1N=C(c2ccccc2)SC1=O)C1CC(=O)c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2O1.

What is the InChIKey of 4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one?

The InChIKey is UCLPHMDKJQQQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NO5S/c1-36(2,21-28-35(39)43-34(37-28)26-16-10-5-11-17-26)32-20-29(38)33-30(41-23-25-14-8-4-9-15-25)18-27(19-31(33)42-32)40-22-24-12-6-3-7-13-24/h3-19,21,32H,20,22-23H2,1-2H3.

What are the key properties of 4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one?

4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one has a molecular weight of 589.71 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methyl-2-[4-oxo-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-2-yl]propylidene]-2-phenyl-1,3-thiazol-5-one is sourced from PubChem (CID 54346173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).