ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H25N3O5S — CID 1037243

About ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1037243) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1037243
• Molecular Formula: C27H25N3O5S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.15
• IUPAC Name: ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C27H25N3O5S/c1-5-35-26(32)23-15(2)29-27-30(24(23)19-11-10-17(33-3)13-21(19)34-4)25(31)22(36-27)12-16-14-28-20-9-7-6-8-18(16)20/h6-14,24,28H,5H2,1-4H3/t24-/m0/s1
• InChIKey: VAFSANMHPPZMGH-DEOSSOPVSA-N
• XLogP: 3.30
• TPSA: 94.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1037243) is ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC.

What is the InChIKey of ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VAFSANMHPPZMGH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-5-35-26(32)23-15(2)29-27-30(24(23)19-11-10-17(33-3)13-21(19)34-4)25(31)22(36-27)12-16-14-28-20-9-7-6-8-18(16)20/h6-14,24,28H,5H2,1-4H3/t24-/m0/s1.

What are the key properties of ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1037243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).