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

C30H29ClN4O5S — CID 126029890

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

ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126029890) has the molecular formula C30H29ClN4O5S and a molecular weight of 593.11 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126029890
• Molecular Formula: C30H29ClN4O5S
• Molecular Weight: 593.11 g/mol
• Exact Mass: 592.15
• IUPAC Name: ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1
• InChI: InChI=1S/C30H29ClN4O5S/c1-5-10-22-25(29(38)40-6-2)26(21-15-18(31)13-14-23(21)39-4)34-28(37)24(41-30(34)32-22)16-20-17(3)33-35(27(20)36)19-11-8-7-9-12-19/h7-9,11-16,20,26H,5-6,10H2,1-4H3/b24-16-/t20-,26+/m1/s1
• InChIKey: XVLPJXSHNPYSAC-HVLQXJGNSA-N
• XLogP: 4.23
• TPSA: 102.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.11
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126029890) is ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1.

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

The InChIKey is XVLPJXSHNPYSAC-HVLQXJGNSA-N. The full InChI is InChI=1S/C30H29ClN4O5S/c1-5-10-22-25(29(38)40-6-2)26(21-15-18(31)13-14-23(21)39-4)34-28(37)24(41-30(34)32-22)16-20-17(3)33-35(27(20)36)19-11-8-7-9-12-19/h7-9,11-16,20,26H,5-6,10H2,1-4H3/b24-16-/t20-,26+/m1/s1.

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

ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 593.11 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126029890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).