propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H28ClN3O5S — CID 126121675

About propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126121675) has the molecular formula C33H28ClN3O5S and a molecular weight of 614.12 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126121675
• Molecular Formula: C33H28ClN3O5S
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.14
• IUPAC Name: propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n21
• InChI: InChI=1S/C33H28ClN3O5S/c1-18(2)42-32(40)26-19(3)35-33-37(28(26)23-16-21(34)14-15-25(23)41-4)31(39)29(43-33)27-22-12-8-9-13-24(22)36(30(27)38)17-20-10-6-5-7-11-20/h5-16,18,28H,17H2,1-4H3/b29-27+/t28-/m0/s1
• InChIKey: IUIMQQSFMBALFB-TXTDGAROSA-N
• XLogP: 4.77
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126121675) is propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n21.

What is the InChIKey of propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IUIMQQSFMBALFB-TXTDGAROSA-N. The full InChI is InChI=1S/C33H28ClN3O5S/c1-18(2)42-32(40)26-19(3)35-33-37(28(26)23-16-21(34)14-15-25(23)41-4)31(39)29(43-33)27-22-12-8-9-13-24(22)36(30(27)38)17-20-10-6-5-7-11-20/h5-16,18,28H,17H2,1-4H3/b29-27+/t28-/m0/s1.

What are the key properties of propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.12 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126121675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).