ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H34N2O4S — CID 98122602

About ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98122602) has the molecular formula C35H34N2O4S and a molecular weight of 578.73 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98122602
• Molecular Formula: C35H34N2O4S
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.22
• IUPAC Name: ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1cc(C(C)C)c(OC)cc1C
• InChI: InChI=1S/C35H34N2O4S/c1-6-41-34(39)30-31(25-17-11-8-12-18-25)36-35-37(32(30)27-21-26(22(2)3)28(40-5)20-23(27)4)33(38)29(42-35)19-13-16-24-14-9-7-10-15-24/h7-22,32H,6H2,1-5H3/b16-13+,29-19-/t32-/m1/s1
• InChIKey: KOCQBCKROFPLBZ-RDYMFXCJSA-N
• XLogP: 6.04
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98122602) is ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1cc(C(C)C)c(OC)cc1C.

What is the InChIKey of ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KOCQBCKROFPLBZ-RDYMFXCJSA-N. The full InChI is InChI=1S/C35H34N2O4S/c1-6-41-34(39)30-31(25-17-11-8-12-18-25)36-35-37(32(30)27-21-26(22(2)3)28(40-5)20-23(27)4)33(38)29(42-35)19-13-16-24-14-9-7-10-15-24/h7-22,32H,6H2,1-5H3/b16-13+,29-19-/t32-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 578.73 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98122602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).