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

C33H29ClN2O4S — CID 126045528

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

methyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045528) has the molecular formula C33H29ClN2O4S and a molecular weight of 585.13 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126045528
• Molecular Formula: C33H29ClN2O4S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.15
• IUPAC Name: methyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C33H29ClN2O4S/c1-4-11-23-18-21(16-17-27(23)40-20-24-14-9-10-15-25(24)34)19-28-31(37)36-30(22-12-7-6-8-13-22)29(32(38)39-3)26(5-2)35-33(36)41-28/h4,6-10,12-19,30H,1,5,11,20H2,2-3H3/b28-19-/t30-/m1/s1
• InChIKey: WGGUHVUVCXKKPK-WWWKDLBZSA-N
• XLogP: 5.76
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045528) is methyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCc1ccccc1Cl.

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

The InChIKey is WGGUHVUVCXKKPK-WWWKDLBZSA-N. The full InChI is InChI=1S/C33H29ClN2O4S/c1-4-11-23-18-21(16-17-27(23)40-20-24-14-9-10-15-25(24)34)19-28-31(37)36-30(22-12-7-6-8-13-22)29(32(38)39-3)26(5-2)35-33(36)41-28/h4,6-10,12-19,30H,1,5,11,20H2,2-3H3/b28-19-/t30-/m1/s1.

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

methyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.13 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).