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

C30H23N3O3S — CID 2349376

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

ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2349376) has the molecular formula C30H23N3O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2349376
• Molecular Formula: C30H23N3O3S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.15
• IUPAC Name: ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-3-oxo-5,7-diphenyl-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]1c1ccccc1
• InChI: InChI=1S/C30H23N3O3S/c1-2-36-29(35)25-26(19-11-5-3-6-12-19)32-30-33(27(25)20-13-7-4-8-14-20)28(34)24(37-30)17-21-18-31-23-16-10-9-15-22(21)23/h3-18,27,31H,2H2,1H3/b24-17+/t27-/m0/s1
• InChIKey: ZYJJVCBFZHGMED-OXIKZWMZSA-N
• XLogP: 4.42
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2349376) is ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-3-oxo-5,7-diphenyl-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]1c1ccccc1.

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

The InChIKey is ZYJJVCBFZHGMED-OXIKZWMZSA-N. The full InChI is InChI=1S/C30H23N3O3S/c1-2-36-29(35)25-26(19-11-5-3-6-12-19)32-30-33(27(25)20-13-7-4-8-14-20)28(34)24(37-30)17-21-18-31-23-16-10-9-15-22(21)23/h3-18,27,31H,2H2,1H3/b24-17+/t27-/m0/s1.

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

ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2349376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).