propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H31N3O5S — CID 126132015

About propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126132015) has the molecular formula C34H31N3O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-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-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126132015
• Molecular Formula: C34H31N3O5S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.20
• IUPAC Name: propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-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(=C4/C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n32)cc1
• InChI: InChI=1S/C34H31N3O5S/c1-5-41-24-17-15-23(16-18-24)29-27(33(40)42-20(2)3)21(4)35-34-37(29)32(39)30(43-34)28-25-13-9-10-14-26(25)36(31(28)38)19-22-11-7-6-8-12-22/h6-18,20,29H,5,19H2,1-4H3/b30-28+/t29-/m1/s1
• InChIKey: APXVZKZGVLMABH-WGGXKBPPSA-N
• XLogP: 4.50
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-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-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126132015) is propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-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-(1-benzyl-2-oxoindol-3-ylidene)-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-(1-benzyl-2-oxoindol-3-ylidene)-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(=C4/C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n32)cc1.

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

The InChIKey is APXVZKZGVLMABH-WGGXKBPPSA-N. The full InChI is InChI=1S/C34H31N3O5S/c1-5-41-24-17-15-23(16-18-24)29-27(33(40)42-20(2)3)21(4)35-34-37(29)32(39)30(43-34)28-25-13-9-10-14-26(25)36(31(28)38)19-22-11-7-6-8-12-22/h6-18,20,29H,5,19H2,1-4H3/b30-28+/t29-/m1/s1.

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

propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 593.71 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126132015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).