ethyl (2Z,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H35BrN2O9S — CID 126041424

About ethyl (2Z,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126041424) has the molecular formula C32H35BrN2O9S and a molecular weight of 703.61 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]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,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126041424
• Molecular Formula: C32H35BrN2O9S
• Molecular Weight: 703.61 g/mol
• Exact Mass: 702.12
• IUPAC Name: ethyl (2Z,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]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)COc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C32H35BrN2O9S/c1-8-41-27(36)16-43-25-15-21(33)20(13-24(25)40-7)14-26-30(37)35-29(19-10-11-22(44-17(3)4)23(12-19)39-6)28(31(38)42-9-2)18(5)34-32(35)45-26/h10-15,17,29H,8-9,16H2,1-7H3/b26-14-/t29-/m0/s1
• InChIKey: RPXAZJAPFYGQST-JLSAEOQRSA-N
• XLogP: 4.31
• TPSA: 123.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.61
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]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,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126041424) is ethyl (2Z,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]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,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]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,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]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)COc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC.

What is the InChIKey of ethyl (2Z,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]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 RPXAZJAPFYGQST-JLSAEOQRSA-N. The full InChI is InChI=1S/C32H35BrN2O9S/c1-8-41-27(36)16-43-25-15-21(33)20(13-24(25)40-7)14-26-30(37)35-29(19-10-11-22(44-17(3)4)23(12-19)39-6)28(31(38)42-9-2)18(5)34-32(35)45-26/h10-15,17,29H,8-9,16H2,1-7H3/b26-14-/t29-/m0/s1.

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

ethyl (2Z,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]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 703.61 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]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 126041424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).