ethyl (2Z,5S)-2-[(3-chloro-5-methoxy-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

C32H31ClN2O9S — CID 126037948

About ethyl (2Z,5S)-2-[(3-chloro-5-methoxy-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,5S)-2-[(3-chloro-5-methoxy-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 126037948) has the molecular formula C32H31ClN2O9S and a molecular weight of 655.13 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-chloro-5-methoxy-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,5S)-2-[(3-chloro-5-methoxy-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: 126037948
• Molecular Formula: C32H31ClN2O9S
• Molecular Weight: 655.13 g/mol
• Exact Mass: 654.14
• IUPAC Name: ethyl (2Z,5S)-2-[(3-chloro-5-methoxy-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)cc1OC
• InChI: InChI=1S/C32H31ClN2O9S/c1-7-12-43-29-21(33)13-19(14-24(29)39-5)15-25-30(37)35-28(27(31(38)42-9-3)18(4)34-32(35)45-25)20-10-11-22(23(16-20)41-8-2)44-17-26(36)40-6/h1,10-11,13-16,28H,8-9,12,17H2,2-6H3/b25-15-/t28-/m0/s1
• InChIKey: HCQDNWFSOUSREI-FSFYKJEYSA-N
• XLogP: 3.42
• 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	655.13
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(3-chloro-5-methoxy-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,5S)-2-[(3-chloro-5-methoxy-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 126037948) is ethyl (2Z,5S)-2-[(3-chloro-5-methoxy-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,5S)-2-[(3-chloro-5-methoxy-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,5S)-2-[(3-chloro-5-methoxy-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)cc1OC.

What is the InChIKey of ethyl (2Z,5S)-2-[(3-chloro-5-methoxy-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 HCQDNWFSOUSREI-FSFYKJEYSA-N. The full InChI is InChI=1S/C32H31ClN2O9S/c1-7-12-43-29-21(33)13-19(14-24(29)39-5)15-25-30(37)35-28(27(31(38)42-9-3)18(4)34-32(35)45-25)20-10-11-22(23(16-20)41-8-2)44-17-26(36)40-6/h1,10-11,13-16,28H,8-9,12,17H2,2-6H3/b25-15-/t28-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(3-chloro-5-methoxy-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,5S)-2-[(3-chloro-5-methoxy-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 655.13 g/mol, XLogP of 3.42, 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-[(3-chloro-5-methoxy-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 126037948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).