ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H31N3O4S — CID 126342641

About ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126342641) has the molecular formula C34H31N3O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126342641
• Molecular Formula: C34H31N3O4S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.20
• IUPAC Name: ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-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(-c4ccccc4)[nH]c4c(C)cc(C)cc34)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C34H31N3O4S/c1-6-41-33(39)28-21(4)35-34-37(31(28)23-12-14-24(40-5)15-13-23)32(38)27(42-34)18-26-25-17-19(2)16-20(3)29(25)36-30(26)22-10-8-7-9-11-22/h7-18,31,36H,6H2,1-5H3/b27-18+/t31-/m0/s1
• InChIKey: OKOSDJLKQJGBHB-NLMYKXADSA-N
• XLogP: 5.57
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126342641) is ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-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(-c4ccccc4)[nH]c4c(C)cc(C)cc34)c(=O)n2[C@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OKOSDJLKQJGBHB-NLMYKXADSA-N. The full InChI is InChI=1S/C34H31N3O4S/c1-6-41-33(39)28-21(4)35-34-37(31(28)23-12-14-24(40-5)15-13-23)32(38)27(42-34)18-26-25-17-19(2)16-20(3)29(25)36-30(26)22-10-8-7-9-11-22/h7-18,31,36H,6H2,1-5H3/b27-18+/t31-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.71 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126342641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).