ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H27N3O5S — CID 98123806

About ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98123806) has the molecular formula C32H27N3O5S and a molecular weight of 565.65 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98123806
• Molecular Formula: C32H27N3O5S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.17
• IUPAC Name: ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1OC
• InChI: InChI=1S/C32H27N3O5S/c1-4-40-31(37)26-27(19-11-6-5-7-12-19)34-32-35(28(26)22-14-10-16-24(38-2)29(22)39-3)30(36)25(41-32)17-20-18-33-23-15-9-8-13-21(20)23/h5-18,28,33H,4H2,1-3H3/b25-17-/t28-/m1/s1
• InChIKey: ADWXASXSLLQLGY-ZPVURNRZSA-N
• XLogP: 4.43
• TPSA: 94.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98123806) is ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1OC.

What is the InChIKey of ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ADWXASXSLLQLGY-ZPVURNRZSA-N. The full InChI is InChI=1S/C32H27N3O5S/c1-4-40-31(37)26-27(19-11-6-5-7-12-19)34-32-35(28(26)22-14-10-16-24(38-2)29(22)39-3)30(36)25(41-32)17-20-18-33-23-15-9-8-13-21(20)23/h5-18,28,33H,4H2,1-3H3/b25-17-/t28-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 565.65 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98123806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).