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

C32H25FN4O4S — CID 126028600

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

ethyl (2E,5R)-5-(4-fluorophenyl)-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126028600) has the molecular formula C32H25FN4O4S and a molecular weight of 580.64 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-fluorophenyl)-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-fluorophenyl)-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126028600
• Molecular Formula: C32H25FN4O4S
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.16
• IUPAC Name: ethyl (2E,5R)-5-(4-fluorophenyl)-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C32H25FN4O4S/c1-3-41-31(40)26-27(20-10-6-4-7-11-20)34-32-36(28(26)21-14-16-22(33)17-15-21)30(39)25(42-32)18-24-19(2)35-37(29(24)38)23-12-8-5-9-13-23/h4-18,24,28H,3H2,1-2H3/b25-18+/t24-,28+/m0/s1
• InChIKey: HWUYZUKOSMHYEV-SFEZDVIXSA-N
• XLogP: 4.07
• TPSA: 93.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(4-fluorophenyl)-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126028600) is ethyl (2E,5R)-5-(4-fluorophenyl)-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(4-fluorophenyl)-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@@H]1c1ccc(F)cc1.

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

The InChIKey is HWUYZUKOSMHYEV-SFEZDVIXSA-N. The full InChI is InChI=1S/C32H25FN4O4S/c1-3-41-31(40)26-27(20-10-6-4-7-11-20)34-32-36(28(26)21-14-16-22(33)17-15-21)30(39)25(42-32)18-24-19(2)35-37(29(24)38)23-12-8-5-9-13-23/h4-18,24,28H,3H2,1-2H3/b25-18+/t24-,28+/m0/s1.

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

ethyl (2E,5R)-5-(4-fluorophenyl)-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.64 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-fluorophenyl)-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126028600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).