ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H29N5O4S — CID 2720849

About ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2720849) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2720849
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H29N5O4S/c1-7-37-26(35)23-16(2)29-27-33(24(23)18-9-11-19(12-10-18)30(3)4)25(34)22(38-27)15-17-8-13-20-21(14-17)32(6)28(36)31(20)5/h8-15,24H,7H2,1-6H3/b22-15-/t24-/m0/s1
• InChIKey: GPNLUZDFTRYZFS-FCKOQQNDSA-N
• XLogP: 2.05
• TPSA: 90.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2720849) is ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is GPNLUZDFTRYZFS-FCKOQQNDSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-7-37-26(35)23-16(2)29-27-33(24(23)18-9-11-19(12-10-18)30(3)4)25(34)22(38-27)15-17-8-13-20-21(14-17)32(6)28(36)31(20)5/h8-15,24H,7H2,1-6H3/b22-15-/t24-/m0/s1.

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

ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2720849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).