ethyl (2E,5S)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H28N2O6S2 — CID 126125154

About ethyl (2E,5S)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126125154) has the molecular formula C30H28N2O6S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is ethyl (2E,5S)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126125154
• Molecular Formula: C30H28N2O6S2
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.14
• IUPAC Name: ethyl (2E,5S)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4C)o3)c(=O)n2[C@@H]1c1cccs1
• InChI: InChI=1S/C30H28N2O6S2/c1-6-36-29(35)25-18(5)31-30-32(26(25)23-8-7-13-39-23)27(33)24(40-30)15-20-10-12-22(38-20)21-11-9-19(14-17(21)4)28(34)37-16(2)3/h7-16,26H,6H2,1-5H3/b24-15+/t26-/m1/s1
• InChIKey: RDVDVZXGQIXAJK-KMBIYUNPSA-N
• XLogP: 4.99
• TPSA: 100.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126125154) is ethyl (2E,5S)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4C)o3)c(=O)n2[C@@H]1c1cccs1.

What is the InChIKey of ethyl (2E,5S)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RDVDVZXGQIXAJK-KMBIYUNPSA-N. The full InChI is InChI=1S/C30H28N2O6S2/c1-6-36-29(35)25-18(5)31-30-32(26(25)23-8-7-13-39-23)27(33)24(40-30)15-20-10-12-22(38-20)21-11-9-19(14-17(21)4)28(34)37-16(2)3/h7-16,26H,6H2,1-5H3/b24-15+/t26-/m1/s1.

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

ethyl (2E,5S)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126125154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).