propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H33N3O4S — CID 126058094

About propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126058094) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126058094
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCCC5)cc4C)c(=O)n32)c1
• InChI: InChI=1S/C30H33N3O4S/c1-18(2)37-29(35)26-20(4)31-30-33(27(26)22-9-8-10-24(16-22)36-5)28(34)25(38-30)17-21-11-12-23(15-19(21)3)32-13-6-7-14-32/h8-12,15-18,27H,6-7,13-14H2,1-5H3/b25-17-/t27-/m0/s1
• InChIKey: BGUOCZLCWTWNSG-CMISJSSVSA-N
• XLogP: 4.10
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126058094) is propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCCC5)cc4C)c(=O)n32)c1.

What is the InChIKey of propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BGUOCZLCWTWNSG-CMISJSSVSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-18(2)37-29(35)26-20(4)31-30-33(27(26)22-9-8-10-24(16-22)36-5)28(34)25(38-30)17-21-11-12-23(15-19(21)3)32-13-6-7-14-32/h8-12,15-18,27H,6-7,13-14H2,1-5H3/b25-17-/t27-/m0/s1.

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

propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 531.68 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126058094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).