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

C31H28Cl2N2O8S — CID 126042433

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

ethyl (2Z,5R)-2-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042433) has the molecular formula C31H28Cl2N2O8S and a molecular weight of 659.54 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126042433
• Molecular Formula: C31H28Cl2N2O8S
• Molecular Weight: 659.54 g/mol
• Exact Mass: 658.09
• IUPAC Name: ethyl (2Z,5R)-2-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Cl
• InChI: InChI=1S/C31H28Cl2N2O8S/c1-6-11-42-28-20(32)12-18(13-21(28)33)14-24-29(37)35-27(26(30(38)41-8-3)17(4)34-31(35)44-24)19-9-10-22(23(15-19)40-7-2)43-16-25(36)39-5/h1,9-10,12-15,27H,7-8,11,16H2,2-5H3/b24-14-/t27-/m1/s1
• InChIKey: RCUKIFBCOTWEID-ZDZYTSRMSA-N
• XLogP: 4.07
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.54
LogP ≤ 5	4.07
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)-2-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042433) is ethyl (2Z,5R)-2-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Cl.

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

The InChIKey is RCUKIFBCOTWEID-ZDZYTSRMSA-N. The full InChI is InChI=1S/C31H28Cl2N2O8S/c1-6-11-42-28-20(32)12-18(13-21(28)33)14-24-29(37)35-27(26(30(38)41-8-3)17(4)34-31(35)44-24)19-9-10-22(23(15-19)40-7-2)43-16-25(36)39-5/h1,9-10,12-15,27H,7-8,11,16H2,2-5H3/b24-14-/t27-/m1/s1.

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

ethyl (2Z,5R)-2-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 659.54 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).