2-methoxyethyl (2E,5R)-5-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About 2-methoxyethyl (2E,5R)-5-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (2E,5R)-5-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2173935) has the molecular formula C26H25FN2O5S and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5R)-5-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	2-methoxyethyl (2E,5R)-5-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	2173935
Molecular Formula	C26H25FN2O5S
Molecular Weight	496.56 g/mol
Exact Mass	496.15
IUPAC Name	2-methoxyethyl (2E,5R)-5-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C/c4ccc(F)cc4)c(=O)n32)cc1
InChI	InChI=1S/C26H25FN2O5S/c1-4-33-20-11-7-18(8-12-20)23-22(25(31)34-14-13-32-3)16(2)28-26-29(23)24(30)21(35-26)15-17-5-9-19(27)10-6-17/h5-12,15,23H,4,13-14H2,1-3H3/b21-15+/t23-/m1/s1
InChIKey	ININILNIEUCOEP-JDCXBEBJSA-N
XLogP	2.96
TPSA	79.12 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl (2E,5R)-5-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2173935) is 2-methoxyethyl (2E,5R)-5-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5R)-5-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C/c4ccc(F)cc4)c(=O)n32)cc1.

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

The InChIKey is ININILNIEUCOEP-JDCXBEBJSA-N. The full InChI is InChI=1S/C26H25FN2O5S/c1-4-33-20-11-7-18(8-12-20)23-22(25(31)34-14-13-32-3)16(2)28-26-29(23)24(30)21(35-26)15-17-5-9-19(27)10-6-17/h5-12,15,23H,4,13-14H2,1-3H3/b21-15+/t23-/m1/s1.

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

2-methoxyethyl (2E,5R)-5-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5R)-5-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2173935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).