ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444962) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	129444962
Molecular Formula	C29H30N2O7S
Molecular Weight	550.63 g/mol
Exact Mass	550.18
IUPAC Name	ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)c(O)c4)c(=O)n32)cc1OCC
InChI	InChI=1S/C29H30N2O7S/c1-6-13-38-22-12-10-19(16-23(22)36-7-2)26-25(28(34)37-8-3)17(4)30-29-31(26)27(33)24(39-29)15-18-9-11-21(35-5)20(32)14-18/h6,9-12,14-16,26,32H,1,7-8,13H2,2-5H3/t26-/m1/s1
InChIKey	XHUBKLPCVBGMAL-AREMUKBSSA-N
XLogP	3.48
TPSA	108.58 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444962) is ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)c(O)c4)c(=O)n32)cc1OCC.

What is the InChIKey of ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XHUBKLPCVBGMAL-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30N2O7S/c1-6-13-38-22-12-10-19(16-23(22)36-7-2)26-25(28(34)37-8-3)17(4)30-29-31(26)27(33)24(39-29)15-18-9-11-21(35-5)20(32)14-18/h6,9-12,14-16,26,32H,1,7-8,13H2,2-5H3/t26-/m1/s1.

What are the key properties of ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 550.63 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).