propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H40N2O6S — CID 126048599

About propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126048599) has the molecular formula C37H40N2O6S and a molecular weight of 640.80 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126048599
• Molecular Formula: C37H40N2O6S
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.26
• IUPAC Name: propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5c(C)cc(C)cc5C)c(OC)c4)c(=O)n32)cc1
• InChI: InChI=1S/C37H40N2O6S/c1-9-43-28-13-11-27(12-14-28)34-33(36(41)45-21(2)3)25(7)38-37-39(34)35(40)32(46-37)19-26-10-15-30(31(18-26)42-8)44-20-29-23(5)16-22(4)17-24(29)6/h10-19,21,34H,9,20H2,1-8H3/b32-19+/t34-/m0/s1
• InChIKey: WLWUEPTUFONDRB-HWANIQDNSA-N
• XLogP: 6.10
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126048599) is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5c(C)cc(C)cc5C)c(OC)c4)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WLWUEPTUFONDRB-HWANIQDNSA-N. The full InChI is InChI=1S/C37H40N2O6S/c1-9-43-28-13-11-27(12-14-28)34-33(36(41)45-21(2)3)25(7)38-37-39(34)35(40)32(46-37)19-26-10-15-30(31(18-26)42-8)44-20-29-23(5)16-22(4)17-24(29)6/h10-19,21,34H,9,20H2,1-8H3/b32-19+/t34-/m0/s1.

What are the key properties of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126048599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).