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

C37H37ClN2O6S — CID 126048779

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

ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126048779) has the molecular formula C37H37ClN2O6S and a molecular weight of 673.23 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126048779
• Molecular Formula: C37H37ClN2O6S
• Molecular Weight: 673.23 g/mol
• Exact Mass: 672.21
• IUPAC Name: ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C37H37ClN2O6S/c1-7-9-26-18-25(12-16-29(26)45-21-24-10-14-28(38)15-11-24)19-32-35(41)40-34(27-13-17-30(46-22(3)4)31(20-27)43-6)33(36(42)44-8-2)23(5)39-37(40)47-32/h7,10-20,22,34H,1,8-9,21H2,2-6H3/b32-19-/t34-/m1/s1
• InChIKey: KHOUBEJPIIGNTA-AHDXEZHLSA-N
• XLogP: 6.55
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.23
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126048779) is ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is KHOUBEJPIIGNTA-AHDXEZHLSA-N. The full InChI is InChI=1S/C37H37ClN2O6S/c1-7-9-26-18-25(12-16-29(26)45-21-24-10-14-28(38)15-11-24)19-32-35(41)40-34(27-13-17-30(46-22(3)4)31(20-27)43-6)33(36(42)44-8-2)23(5)39-37(40)47-32/h7,10-20,22,34H,1,8-9,21H2,2-6H3/b32-19-/t34-/m1/s1.

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

ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 673.23 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126048779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).