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

C27H25N3O5S — CID 21206928

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

ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21206928) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is ethyl (2E)-5-(3,4-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 (2E)-5-(3,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21206928
• Molecular Formula: C27H25N3O5S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.15
• IUPAC Name: ethyl (2E)-5-(3,4-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=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C27H25N3O5S/c1-5-35-26(32)23-15(2)29-27-30(24(23)16-10-11-20(33-3)21(12-16)34-4)25(31)22(36-27)13-17-14-28-19-9-7-6-8-18(17)19/h6-14,24,28H,5H2,1-4H3/b22-13+
• InChIKey: VGFMBYQFBVASDQ-LPYMAVHISA-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 (2E)-5-(3,4-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 (2E)-5-(3,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21206928) is ethyl (2E)-5-(3,4-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 (2E)-5-(3,4-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 (2E)-5-(3,4-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=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is VGFMBYQFBVASDQ-LPYMAVHISA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-5-35-26(32)23-15(2)29-27-30(24(23)16-10-11-20(33-3)21(12-16)34-4)25(31)22(36-27)13-17-14-28-19-9-7-6-8-18(17)19/h6-14,24,28H,5H2,1-4H3/b22-13+.

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

ethyl (2E)-5-(3,4-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 (2E)-5-(3,4-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 21206928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).