methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H29N3O5S — CID 2721017

About methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2721017) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2721017
• Molecular Formula: C32H29N3O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.18
• IUPAC Name: methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)Nc4ccc(C)c(C)c4)cc3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C32H29N3O5S/c1-19-10-13-24(16-20(19)2)34-27(36)18-40-25-14-11-22(12-15-25)17-26-30(37)35-29(23-8-6-5-7-9-23)28(31(38)39-4)21(3)33-32(35)41-26/h5-17,29H,18H2,1-4H3,(H,34,36)/b26-17-/t29-/m1/s1
• InChIKey: AODOVAVNXGXCAN-LRUGRNCASA-N
• XLogP: 4.04
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2721017) is methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)Nc4ccc(C)c(C)c4)cc3)c(=O)n2[C@@H]1c1ccccc1.

What is the InChIKey of methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AODOVAVNXGXCAN-LRUGRNCASA-N. The full InChI is InChI=1S/C32H29N3O5S/c1-19-10-13-24(16-20(19)2)34-27(36)18-40-25-14-11-22(12-15-25)17-26-30(37)35-29(23-8-6-5-7-9-23)28(31(38)39-4)21(3)33-32(35)41-26/h5-17,29H,18H2,1-4H3,(H,34,36)/b26-17-/t29-/m1/s1.

What are the key properties of methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 567.67 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-2-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2721017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).