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

C34H29BrClN3O5S — CID 126390134

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

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126390134) has the molecular formula C34H29BrClN3O5S and a molecular weight of 707.05 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126390134
• Molecular Formula: C34H29BrClN3O5S
• Molecular Weight: 707.05 g/mol
• Exact Mass: 705.07
• IUPAC Name: ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C3\C(=O)N(Cc4ccccc4Cl)c4ccccc43)c2=O)=N1
• InChI: InChI=1S/C34H29BrClN3O5S/c1-4-10-24-28(33(42)44-5-2)29(22-17-20(35)15-16-26(22)43-3)39-32(41)30(45-34(39)37-24)27-21-12-7-9-14-25(21)38(31(27)40)18-19-11-6-8-13-23(19)36/h6-9,11-17,29H,4-5,10,18H2,1-3H3/b30-27-/t29-/m0/s1
• InChIKey: APVXLUOUABKJHI-OXWCOQDCSA-N
• XLogP: 5.92
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.05
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126390134) is ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C3\C(=O)N(Cc4ccccc4Cl)c4ccccc43)c2=O)=N1.

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

The InChIKey is APVXLUOUABKJHI-OXWCOQDCSA-N. The full InChI is InChI=1S/C34H29BrClN3O5S/c1-4-10-24-28(33(42)44-5-2)29(22-17-20(35)15-16-26(22)43-3)39-32(41)30(45-34(39)37-24)27-21-12-7-9-14-25(21)38(31(27)40)18-19-11-6-8-13-23(19)36/h6-9,11-17,29H,4-5,10,18H2,1-3H3/b30-27-/t29-/m0/s1.

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

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 707.05 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126390134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).