ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H21N3O4S2 — CID 126122665

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

ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126122665) has the molecular formula C28H21N3O4S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126122665
• Molecular Formula: C28H21N3O4S2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.10
• IUPAC Name: ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1cccs1
• InChI: InChI=1S/C28H21N3O4S2/c1-3-35-27(34)21-22(16-10-5-4-6-11-16)29-28-31(23(21)19-14-9-15-36-19)26(33)24(37-28)20-17-12-7-8-13-18(17)30(2)25(20)32/h4-15,23H,3H2,1-2H3/b24-20-/t23-/m0/s1
• InChIKey: MGVIBRNUIMBTQO-ODMPFRHRSA-N
• XLogP: 3.34
• TPSA: 80.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126122665) is ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1cccs1.

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

The InChIKey is MGVIBRNUIMBTQO-ODMPFRHRSA-N. The full InChI is InChI=1S/C28H21N3O4S2/c1-3-35-27(34)21-22(16-10-5-4-6-11-16)29-28-31(23(21)19-14-9-15-36-19)26(33)24(37-28)20-17-12-7-8-13-18(17)30(2)25(20)32/h4-15,23H,3H2,1-2H3/b24-20-/t23-/m0/s1.

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

ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 527.63 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126122665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).