ethyl (2E,5S)-2-[(5-chloro-2-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

C31H29ClN2O8S — CID 126036602

About ethyl (2E,5S)-2-[(5-chloro-2-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 (2E,5S)-2-[(5-chloro-2-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 126036602) has the molecular formula C31H29ClN2O8S and a molecular weight of 625.10 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(5-chloro-2-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 (2E,5S)-2-[(5-chloro-2-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: 126036602
• Molecular Formula: C31H29ClN2O8S
• Molecular Weight: 625.10 g/mol
• Exact Mass: 624.13
• IUPAC Name: ethyl (2E,5S)-2-[(5-chloro-2-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#CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2
• InChI: InChI=1S/C31H29ClN2O8S/c1-6-13-41-22-12-10-21(32)14-20(22)16-25-29(36)34-28(27(30(37)40-8-3)18(4)33-31(34)43-25)19-9-11-23(24(15-19)39-7-2)42-17-26(35)38-5/h1,9-12,14-16,28H,7-8,13,17H2,2-5H3/b25-16+/t28-/m0/s1
• InChIKey: CGLMHLIGDIFQGC-STEKTNRRSA-N
• XLogP: 3.41
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.10
LogP ≤ 5	3.41
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 (2E,5S)-2-[(5-chloro-2-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 (2E,5S)-2-[(5-chloro-2-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 126036602) is ethyl (2E,5S)-2-[(5-chloro-2-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 (2E,5S)-2-[(5-chloro-2-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 (2E,5S)-2-[(5-chloro-2-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#CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2.

What is the InChIKey of ethyl (2E,5S)-2-[(5-chloro-2-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 CGLMHLIGDIFQGC-STEKTNRRSA-N. The full InChI is InChI=1S/C31H29ClN2O8S/c1-6-13-41-22-12-10-21(32)14-20(22)16-25-29(36)34-28(27(30(37)40-8-3)18(4)33-31(34)43-25)19-9-11-23(24(15-19)39-7-2)42-17-26(35)38-5/h1,9-12,14-16,28H,7-8,13,17H2,2-5H3/b25-16+/t28-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(5-chloro-2-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 (2E,5S)-2-[(5-chloro-2-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 625.10 g/mol, XLogP of 3.41, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(5-chloro-2-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 126036602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).