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

C29H29N5O4S2 — CID 126156122

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

ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126156122) has the molecular formula C29H29N5O4S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126156122
• Molecular Formula: C29H29N5O4S2
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.17
• IUPAC Name: ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-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/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C29H29N5O4S2/c1-7-37-27(36)24-18(4)32-29-34(25(24)19-8-10-20(11-9-19)33(5)6)26(35)22(39-29)15-21-12-13-23(38-21)40-28-30-16(2)14-17(3)31-28/h8-15,25H,7H2,1-6H3/b22-15+/t25-/m0/s1
• InChIKey: SDNDBGDLVXLWMY-DIXABZHVSA-N
• XLogP: 4.02
• TPSA: 102.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126156122) is ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-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/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is SDNDBGDLVXLWMY-DIXABZHVSA-N. The full InChI is InChI=1S/C29H29N5O4S2/c1-7-37-27(36)24-18(4)32-29-34(25(24)19-8-10-20(11-9-19)33(5)6)26(35)22(39-29)15-21-12-13-23(38-21)40-28-30-16(2)14-17(3)31-28/h8-15,25H,7H2,1-6H3/b22-15+/t25-/m0/s1.

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

ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.72 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126156122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).