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

C31H25N3O4S — CID 21168689

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

ethyl (2E)-2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21168689) has the molecular formula C31H25N3O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is ethyl (2E)-2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21168689
• Molecular Formula: C31H25N3O4S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.16
• IUPAC Name: ethyl (2E)-2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-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)n2C1c1cccc(OC)c1
• InChI: InChI=1S/C31H25N3O4S/c1-3-38-30(36)26-27(19-10-5-4-6-11-19)33-31-34(28(26)20-12-9-13-22(16-20)37-2)29(35)25(39-31)17-21-18-32-24-15-8-7-14-23(21)24/h4-18,28,32H,3H2,1-2H3/b25-17+
• InChIKey: RPOISWKBHFCBLB-KOEQRZSOSA-N
• XLogP: 4.43
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21168689) is ethyl (2E)-2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-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)n2C1c1cccc(OC)c1.

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

The InChIKey is RPOISWKBHFCBLB-KOEQRZSOSA-N. The full InChI is InChI=1S/C31H25N3O4S/c1-3-38-30(36)26-27(19-10-5-4-6-11-19)33-31-34(28(26)20-12-9-13-22(16-20)37-2)29(35)25(39-31)17-21-18-32-24-15-8-7-14-23(21)24/h4-18,28,32H,3H2,1-2H3/b25-17+.

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

ethyl (2E)-2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.63 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21168689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).