ethyl (2Z)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H19N3O3S2 — CID 5337031

About ethyl (2Z)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5337031) has the molecular formula C23H19N3O3S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is ethyl (2Z)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5337031
• Molecular Formula: C23H19N3O3S2
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.09
• IUPAC Name: ethyl (2Z)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-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)n2C1c1cccs1
• InChI: InChI=1S/C23H19N3O3S2/c1-3-29-22(28)19-13(2)25-23-26(20(19)17-9-6-10-30-17)21(27)18(31-23)11-14-12-24-16-8-5-4-7-15(14)16/h4-12,20,24H,3H2,1-2H3/b18-11-
• InChIKey: FEUMTVRXTVLWGC-WQRHYEAKSA-N
• XLogP: 3.34
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5337031) is ethyl (2Z)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-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)n2C1c1cccs1.

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

The InChIKey is FEUMTVRXTVLWGC-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H19N3O3S2/c1-3-29-22(28)19-13(2)25-23-26(20(19)17-9-6-10-30-17)21(27)18(31-23)11-14-12-24-16-8-5-4-7-15(14)16/h4-12,20,24H,3H2,1-2H3/b18-11-.

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

ethyl (2Z)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 449.56 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5337031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).