ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N2O8S — CID 126054192

About ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126054192) has the molecular formula C31H30N2O8S and a molecular weight of 590.65 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126054192
• Molecular Formula: C31H30N2O8S
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.17
• IUPAC Name: ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1
• InChI: InChI=1S/C31H30N2O8S/c1-6-15-40-22-12-9-20(10-13-22)16-25-29(35)33-28(27(30(36)39-8-3)19(4)32-31(33)42-25)21-11-14-23(24(17-21)38-7-2)41-18-26(34)37-5/h1,9-14,16-17,28H,7-8,15,18H2,2-5H3/b25-16-/t28-/m1/s1
• InChIKey: NCFSWSMUMLEOSD-NKYAOSOXSA-N
• XLogP: 2.76
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126054192) is ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1.

What is the InChIKey of ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NCFSWSMUMLEOSD-NKYAOSOXSA-N. The full InChI is InChI=1S/C31H30N2O8S/c1-6-15-40-22-12-9-20(10-13-22)16-25-29(35)33-28(27(30(36)39-8-3)19(4)32-31(33)42-25)21-11-14-23(24(17-21)38-7-2)41-18-26(34)37-5/h1,9-14,16-17,28H,7-8,15,18H2,2-5H3/b25-16-/t28-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 590.65 g/mol, XLogP of 2.76, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126054192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).