ethyl (2Z,5R)-2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H31BrN2O7S — CID 40739564

About ethyl (2Z,5R)-2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40739564) has the molecular formula C30H31BrN2O7S and a molecular weight of 643.56 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40739564
• Molecular Formula: C30H31BrN2O7S
• Molecular Weight: 643.56 g/mol
• Exact Mass: 642.10
• IUPAC Name: ethyl (2Z,5R)-2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)COc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2
• InChI: InChI=1S/C30H31BrN2O7S/c1-6-37-25(34)16-39-22-13-12-20(31)14-19(22)15-24-28(35)33-27(21-10-8-9-11-23(21)40-17(3)4)26(29(36)38-7-2)18(5)32-30(33)41-24/h8-15,17,27H,6-7,16H2,1-5H3/b24-15-/t27-/m1/s1
• InChIKey: YVEQRXASCOILDU-KLKBWYFJSA-N
• XLogP: 4.29
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.56
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40739564) is ethyl (2Z,5R)-2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)COc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2.

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

The InChIKey is YVEQRXASCOILDU-KLKBWYFJSA-N. The full InChI is InChI=1S/C30H31BrN2O7S/c1-6-37-25(34)16-39-22-13-12-20(31)14-19(22)15-24-28(35)33-27(21-10-8-9-11-23(21)40-17(3)4)26(29(36)38-7-2)18(5)32-30(33)41-24/h8-15,17,27H,6-7,16H2,1-5H3/b24-15-/t27-/m1/s1.

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

ethyl (2Z,5R)-2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 643.56 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[5-bromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40739564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).