ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99693579) has the molecular formula C35H29FN4O6S and a molecular weight of 652.70 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	99693579
Molecular Formula	C35H29FN4O6S
Molecular Weight	652.70 g/mol
Exact Mass	652.18
IUPAC Name	ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1
InChI	InChI=1S/C35H29FN4O6S/c1-5-45-34(43)30-20(2)37-35-40(32(30)23-13-16-27(46-21(3)41)28(17-23)44-4)33(42)29(47-35)18-24-19-39(26-9-7-6-8-10-26)38-31(24)22-11-14-25(36)15-12-22/h6-19,32H,5H2,1-4H3/b29-18+/t32-/m1/s1
InChIKey	IYBSKAKNLRQYSO-PQNXSAFSSA-N
XLogP	4.72
TPSA	114.01 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99693579) is ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IYBSKAKNLRQYSO-PQNXSAFSSA-N. The full InChI is InChI=1S/C35H29FN4O6S/c1-5-45-34(43)30-20(2)37-35-40(32(30)23-13-16-27(46-21(3)41)28(17-23)44-4)33(42)29(47-35)18-24-19-39(26-9-7-6-8-10-26)38-31(24)22-11-14-25(36)15-12-22/h6-19,32H,5H2,1-4H3/b29-18+/t32-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 652.70 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99693579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).