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

C26H23N3O3S — CID 126056742

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

methyl (2Z,5S)-7-ethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126056742) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is methyl (2Z,5S)-7-ethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-7-ethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126056742
• Molecular Formula: C26H23N3O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.15
• IUPAC Name: methyl (2Z,5S)-7-ethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3c(C)[nH]c4ccccc34)c2=O)=N1
• InChI: InChI=1S/C26H23N3O3S/c1-4-19-22(25(31)32-3)23(16-10-6-5-7-11-16)29-24(30)21(33-26(29)28-19)14-18-15(2)27-20-13-9-8-12-17(18)20/h5-14,23,27H,4H2,1-3H3/b21-14-/t23-/m0/s1
• InChIKey: UOXDMBCUDHJTIB-CVGPFBNFSA-N
• XLogP: 3.59
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5S)-7-ethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126056742) is methyl (2Z,5S)-7-ethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5S)-7-ethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3c(C)[nH]c4ccccc34)c2=O)=N1.

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

The InChIKey is UOXDMBCUDHJTIB-CVGPFBNFSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-4-19-22(25(31)32-3)23(16-10-6-5-7-11-16)29-24(30)21(33-26(29)28-19)14-18-15(2)27-20-13-9-8-12-17(18)20/h5-14,23,27H,4H2,1-3H3/b21-14-/t23-/m0/s1.

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

methyl (2Z,5S)-7-ethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 457.56 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-7-ethyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126056742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).