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

C33H35N3O7S — CID 124545554

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

ethyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-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 124545554) has the molecular formula C33H35N3O7S and a molecular weight of 617.72 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-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 (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-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: 124545554
• Molecular Formula: C33H35N3O7S
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.22
• IUPAC Name: ethyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-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)Cn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C33H35N3O7S/c1-7-41-28(37)18-35-17-22(23-11-9-10-12-24(23)35)16-27-31(38)36-30(21-13-14-25(43-19(3)4)26(15-21)40-6)29(32(39)42-8-2)20(5)34-33(36)44-27/h9-17,19,30H,7-8,18H2,1-6H3/b27-16+/t30-/m1/s1
• InChIKey: MBRMQGXCQHICOG-CWPZDHDOSA-N
• XLogP: 4.11
• TPSA: 110.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-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 (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124545554) is ethyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-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 (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-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 (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-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)Cn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

What is the InChIKey of ethyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-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 MBRMQGXCQHICOG-CWPZDHDOSA-N. The full InChI is InChI=1S/C33H35N3O7S/c1-7-41-28(37)18-35-17-22(23-11-9-10-12-24(23)35)16-27-31(38)36-30(21-13-14-25(43-19(3)4)26(15-21)40-6)29(32(39)42-8-2)20(5)34-33(36)44-27/h9-17,19,30H,7-8,18H2,1-6H3/b27-16+/t30-/m1/s1.

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

ethyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-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 617.72 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-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 124545554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).