propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H35ClN4O4S — CID 126025373

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

propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126025373) has the molecular formula C33H35ClN4O4S and a molecular weight of 619.19 g/mol. Its IUPAC name is propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126025373
• Molecular Formula: C33H35ClN4O4S
• Molecular Weight: 619.19 g/mol
• Exact Mass: 618.21
• IUPAC Name: propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)c(=O)n21
• InChI: InChI=1S/C33H35ClN4O4S/c1-18(2)42-32(40)29-20(4)35-33-38(30(29)26-17-23(34)9-14-27(26)41-8)31(39)28(43-33)16-22-15-19(3)37(21(22)5)25-12-10-24(11-13-25)36(6)7/h9-18,30H,1-8H3/b28-16-/t30-/m1/s1
• InChIKey: UWVUWZIRJNYELG-FJNIOPPGSA-N
• XLogP: 5.32
• TPSA: 78.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.19
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126025373) is propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)c(=O)n21.

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

The InChIKey is UWVUWZIRJNYELG-FJNIOPPGSA-N. The full InChI is InChI=1S/C33H35ClN4O4S/c1-18(2)42-32(40)29-20(4)35-33-38(30(29)26-17-23(34)9-14-27(26)41-8)31(39)28(43-33)16-22-15-19(3)37(21(22)5)25-12-10-24(11-13-25)36(6)7/h9-18,30H,1-8H3/b28-16-/t30-/m1/s1.

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

propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.19 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126025373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).