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

C34H33BrN2O6S — CID 126048182

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

propan-2-yl (2E,5R)-2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126048182) has the molecular formula C34H33BrN2O6S and a molecular weight of 677.62 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126048182
• Molecular Formula: C34H33BrN2O6S
• Molecular Weight: 677.62 g/mol
• Exact Mass: 676.12
• IUPAC Name: propan-2-yl (2E,5R)-2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-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(OCc5ccc(Br)cc5)c(OC)c4)c(=O)n32)cc1
• InChI: InChI=1S/C34H33BrN2O6S/c1-6-41-26-14-10-24(11-15-26)31-30(33(39)43-20(2)3)21(4)36-34-37(31)32(38)29(44-34)18-23-9-16-27(28(17-23)40-5)42-19-22-7-12-25(35)13-8-22/h7-18,20,31H,6,19H2,1-5H3/b29-18+/t31-/m1/s1
• InChIKey: JNMMWNJMPWBTEE-MRWVFDTMSA-N
• XLogP: 5.94
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E,5R)-2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126048182) is propan-2-yl (2E,5R)-2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5R)-2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-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(OCc5ccc(Br)cc5)c(OC)c4)c(=O)n32)cc1.

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

The InChIKey is JNMMWNJMPWBTEE-MRWVFDTMSA-N. The full InChI is InChI=1S/C34H33BrN2O6S/c1-6-41-26-14-10-24(11-15-26)31-30(33(39)43-20(2)3)21(4)36-34-37(31)32(38)29(44-34)18-23-9-16-27(28(17-23)40-5)42-19-22-7-12-25(35)13-8-22/h7-18,20,31H,6,19H2,1-5H3/b29-18+/t31-/m1/s1.

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

propan-2-yl (2E,5R)-2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 677.62 g/mol, XLogP of 5.94, 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,5R)-2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126048182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).