ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H24BrN3O5S — CID 126118482

About ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126118482) has the molecular formula C31H24BrN3O5S and a molecular weight of 630.52 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126118482
• Molecular Formula: C31H24BrN3O5S
• Molecular Weight: 630.52 g/mol
• Exact Mass: 629.06
• IUPAC Name: ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-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(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C31H24BrN3O5S/c1-4-40-30(38)24-25(17-8-6-5-7-9-17)33-31-35(26(24)18-10-13-20(39-3)14-11-18)29(37)27(41-31)23-21-16-19(32)12-15-22(21)34(2)28(23)36/h5-16,26H,4H2,1-3H3/b27-23-/t26-/m1/s1
• InChIKey: KMHLSGSGMQAJRQ-KZYHYKASSA-N
• XLogP: 4.05
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.52
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126118482) is ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-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(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KMHLSGSGMQAJRQ-KZYHYKASSA-N. The full InChI is InChI=1S/C31H24BrN3O5S/c1-4-40-30(38)24-25(17-8-6-5-7-9-17)33-31-35(26(24)18-10-13-20(39-3)14-11-18)29(37)27(41-31)23-21-16-19(32)12-15-22(21)34(2)28(23)36/h5-16,26H,4H2,1-3H3/b27-23-/t26-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 630.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126118482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).