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

C36H37N3O4S — CID 126063996

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

ethyl (2Z,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126063996) has the molecular formula C36H37N3O4S and a molecular weight of 607.78 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126063996
• Molecular Formula: C36H37N3O4S
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.25
• IUPAC Name: ethyl (2Z,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCCC4)c(C)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C36H37N3O4S/c1-5-42-35(41)31-32(26-11-7-6-8-12-26)37-36-39(33(31)27-14-16-28(17-15-27)43-23(2)3)34(40)30(44-36)22-25-13-18-29(24(4)21-25)38-19-9-10-20-38/h6-8,11-18,21-23,33H,5,9-10,19-20H2,1-4H3/b30-22-/t33-/m0/s1
• InChIKey: HMYUITLUTZVBFP-YSGLVZJUSA-N
• XLogP: 5.63
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	5.63
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 ethyl (2Z,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126063996) is ethyl (2Z,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCCC4)c(C)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1.

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

The InChIKey is HMYUITLUTZVBFP-YSGLVZJUSA-N. The full InChI is InChI=1S/C36H37N3O4S/c1-5-42-35(41)31-32(26-11-7-6-8-12-26)37-36-39(33(31)27-14-16-28(17-15-27)43-23(2)3)34(40)30(44-36)22-25-13-18-29(24(4)21-25)38-19-9-10-20-38/h6-8,11-18,21-23,33H,5,9-10,19-20H2,1-4H3/b30-22-/t33-/m0/s1.

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

ethyl (2Z,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 607.78 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126063996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).