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

C32H28N4O5S — CID 126030129

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

ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126030129) has the molecular formula C32H28N4O5S and a molecular weight of 580.67 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126030129
• Molecular Formula: C32H28N4O5S
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.18
• IUPAC Name: ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C32H28N4O5S/c1-5-41-31(39)26-19(3)33-32-35(28(26)27-22-14-10-9-11-20(22)15-16-24(27)40-4)30(38)25(42-32)17-23-18(2)34-36(29(23)37)21-12-7-6-8-13-21/h6-17,23,28H,5H2,1-4H3/b25-17+/t23-,28+/m0/s1
• InChIKey: GSKZMHUEAGLLHB-ZNBHYSKVSA-N
• XLogP: 3.95
• TPSA: 102.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126030129) is ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is GSKZMHUEAGLLHB-ZNBHYSKVSA-N. The full InChI is InChI=1S/C32H28N4O5S/c1-5-41-31(39)26-19(3)33-32-35(28(26)27-22-14-10-9-11-20(22)15-16-24(27)40-4)30(38)25(42-32)17-23-18(2)34-36(29(23)37)21-12-7-6-8-13-21/h6-17,23,28H,5H2,1-4H3/b25-17+/t23-,28+/m0/s1.

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

ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.67 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126030129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).