ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H28BrN3O5S — CID 126117355

About ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126117355) has the molecular formula C36H28BrN3O5S and a molecular weight of 694.61 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126117355
• Molecular Formula: C36H28BrN3O5S
• Molecular Weight: 694.61 g/mol
• Exact Mass: 693.09
• IUPAC Name: ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C36H28BrN3O5S/c1-4-45-35(43)28-20(2)38-36-40(31(28)29-24-13-9-8-12-22(24)14-17-27(29)44-3)34(42)32(46-36)30-25-18-23(37)15-16-26(25)39(33(30)41)19-21-10-6-5-7-11-21/h5-18,31H,4,19H2,1-3H3/b32-30-/t31-/m0/s1
• InChIKey: BHRCDBNDARXCHK-LWSPANAXSA-N
• XLogP: 5.64
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126117355) is ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.

What is the InChIKey of ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BHRCDBNDARXCHK-LWSPANAXSA-N. The full InChI is InChI=1S/C36H28BrN3O5S/c1-4-45-35(43)28-20(2)38-36-40(31(28)29-24-13-9-8-12-22(24)14-17-27(29)44-3)34(42)32(46-36)30-25-18-23(37)15-16-26(25)39(33(30)41)19-21-10-6-5-7-11-21/h5-18,31H,4,19H2,1-3H3/b32-30-/t31-/m0/s1.

What are the key properties of ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 694.61 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126117355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).