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

C33H28ClN3O6S — CID 126392661

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

ethyl (2E,5S)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126392661) has the molecular formula C33H28ClN3O6S and a molecular weight of 630.12 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126392661
• Molecular Formula: C33H28ClN3O6S
• Molecular Weight: 630.12 g/mol
• Exact Mass: 629.14
• IUPAC Name: ethyl (2E,5S)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(2,5-dimethoxyphenyl)-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]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C33H28ClN3O6S/c1-5-43-32(40)26-18(2)35-33-37(28(26)22-16-20(41-3)14-15-25(22)42-4)31(39)29(44-33)27-21-11-7-9-13-24(21)36(30(27)38)17-19-10-6-8-12-23(19)34/h6-16,28H,5,17H2,1-4H3/b29-27+/t28-/m0/s1
• InChIKey: KFXLDKLIMCUMAS-TXTDGAROSA-N
• XLogP: 4.39
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.12
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126392661) is ethyl (2E,5S)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(2,5-dimethoxyphenyl)-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]1c1cc(OC)ccc1OC.

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

The InChIKey is KFXLDKLIMCUMAS-TXTDGAROSA-N. The full InChI is InChI=1S/C33H28ClN3O6S/c1-5-43-32(40)26-18(2)35-33-37(28(26)22-16-20(41-3)14-15-25(22)42-4)31(39)29(44-33)27-21-11-7-9-13-24(21)36(30(27)38)17-19-10-6-8-12-23(19)34/h6-16,28H,5,17H2,1-4H3/b29-27+/t28-/m0/s1.

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

ethyl (2E,5S)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 630.12 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126392661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).