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

C34H30ClN3O6S — CID 126392633

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

ethyl (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126392633) has the molecular formula C34H30ClN3O6S and a molecular weight of 644.15 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126392633
• Molecular Formula: C34H30ClN3O6S
• Molecular Weight: 644.15 g/mol
• Exact Mass: 643.15
• IUPAC Name: ethyl (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(3-ethoxy-4-methoxyphenyl)-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(Cc4ccccc4Cl)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C34H30ClN3O6S/c1-5-43-26-17-20(15-16-25(26)42-4)29-27(33(41)44-6-2)19(3)36-34-38(29)32(40)30(45-34)28-22-12-8-10-14-24(22)37(31(28)39)18-21-11-7-9-13-23(21)35/h7-17,29H,5-6,18H2,1-4H3/b30-28+/t29-/m1/s1
• InChIKey: KCXDALZVLUXMCF-WGGXKBPPSA-N
• XLogP: 4.78
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.15
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126392633) is ethyl (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(3-ethoxy-4-methoxyphenyl)-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(Cc4ccccc4Cl)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1.

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

The InChIKey is KCXDALZVLUXMCF-WGGXKBPPSA-N. The full InChI is InChI=1S/C34H30ClN3O6S/c1-5-43-26-17-20(15-16-25(26)42-4)29-27(33(41)44-6-2)19(3)36-34-38(29)32(40)30(45-34)28-22-12-8-10-14-24(22)37(31(28)39)18-21-11-7-9-13-23(21)35/h7-17,29H,5-6,18H2,1-4H3/b30-28+/t29-/m1/s1.

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

ethyl (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 644.15 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126392633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).