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

C37H26BrN3O6S — CID 126128252

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

ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126128252) has the molecular formula C37H26BrN3O6S and a molecular weight of 720.60 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126128252
• Molecular Formula: C37H26BrN3O6S
• Molecular Weight: 720.60 g/mol
• Exact Mass: 719.07
• IUPAC Name: ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C37H26BrN3O6S/c1-2-45-36(44)30-31(22-11-7-4-8-12-22)39-37-41(32(30)23-13-16-27-28(17-23)47-20-46-27)35(43)33(48-37)29-25-18-24(38)14-15-26(25)40(34(29)42)19-21-9-5-3-6-10-21/h3-18,32H,2,19-20H2,1H3/b33-29-/t32-/m1/s1
• InChIKey: WANGLAZZGJEPLR-HQUPDARDSA-N
• XLogP: 5.34
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126128252) is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is WANGLAZZGJEPLR-HQUPDARDSA-N. The full InChI is InChI=1S/C37H26BrN3O6S/c1-2-45-36(44)30-31(22-11-7-4-8-12-22)39-37-41(32(30)23-13-16-27-28(17-23)47-20-46-27)35(43)33(48-37)29-25-18-24(38)14-15-26(25)40(34(29)42)19-21-9-5-3-6-10-21/h3-18,32H,2,19-20H2,1H3/b33-29-/t32-/m1/s1.

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

ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 720.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126128252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).