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

C35H33BrN2O8S — CID 126049880

About ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]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-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126049880) has the molecular formula C35H33BrN2O8S and a molecular weight of 721.63 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]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-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126049880
• Molecular Formula: C35H33BrN2O8S
• Molecular Weight: 721.63 g/mol
• Exact Mass: 720.11
• IUPAC Name: ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]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(OCc4ccc5c(c4)OCO5)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C35H33BrN2O8S/c1-6-42-34(40)31-20(4)37-35-38(32(31)23-9-12-27(46-19(2)3)28(16-23)41-5)33(39)30(47-35)15-21-7-10-25(24(36)13-21)43-17-22-8-11-26-29(14-22)45-18-44-26/h7-16,19,32H,6,17-18H2,1-5H3/b30-15-/t32-/m1/s1
• InChIKey: MIGQYYXCEVXYMA-LABHGBKVSA-N
• XLogP: 5.66
• TPSA: 106.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]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-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126049880) is ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]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-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]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-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]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(OCc4ccc5c(c4)OCO5)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]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 MIGQYYXCEVXYMA-LABHGBKVSA-N. The full InChI is InChI=1S/C35H33BrN2O8S/c1-6-42-34(40)31-20(4)37-35-38(32(31)23-9-12-27(46-19(2)3)28(16-23)41-5)33(39)30(47-35)15-21-7-10-25(24(36)13-21)43-17-22-8-11-26-29(14-22)45-18-44-26/h7-16,19,32H,6,17-18H2,1-5H3/b30-15-/t32-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]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-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]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 721.63 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]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 126049880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).