ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H25BrN2O5S2 — CID 126037448

About ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037448) has the molecular formula C25H25BrN2O5S2 and a molecular weight of 577.52 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126037448
• Molecular Formula: C25H25BrN2O5S2
• Molecular Weight: 577.52 g/mol
• Exact Mass: 576.04
• IUPAC Name: ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(Br)s3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C25H25BrN2O5S2/c1-6-32-24(30)21-14(4)27-25-28(23(29)19(35-25)12-16-8-10-20(26)34-16)22(21)15-7-9-17(33-13(2)3)18(11-15)31-5/h7-13,22H,6H2,1-5H3/b19-12-/t22-/m1/s1
• InChIKey: GAEQTNMTJLXYMY-BHSBJAHRSA-N
• XLogP: 4.42
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037448) is ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(Br)s3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GAEQTNMTJLXYMY-BHSBJAHRSA-N. The full InChI is InChI=1S/C25H25BrN2O5S2/c1-6-32-24(30)21-14(4)27-25-28(23(29)19(35-25)12-16-8-10-20(26)34-16)22(21)15-7-9-17(33-13(2)3)18(11-15)31-5/h7-13,22H,6H2,1-5H3/b19-12-/t22-/m1/s1.

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

ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).