ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H22FN3O4S — CID 126118089

About ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126118089) has the molecular formula C30H22FN3O4S and a molecular weight of 539.59 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126118089
• Molecular Formula: C30H22FN3O4S
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.13
• IUPAC Name: ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C30H22FN3O4S/c1-3-38-29(37)23-24(17-7-5-4-6-8-17)33-30-34(25(23)18-10-12-19(31)13-11-18)28(36)26(39-30)22-20-15-16(2)9-14-21(20)32-27(22)35/h4-15,25H,3H2,1-2H3,(H,32,35)/b26-22-/t25-/m1/s1
• InChIKey: CPEBFEAPZSZTQD-SNCOZNQQSA-N
• XLogP: 3.71
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126118089) is ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc(F)cc1.

What is the InChIKey of ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CPEBFEAPZSZTQD-SNCOZNQQSA-N. The full InChI is InChI=1S/C30H22FN3O4S/c1-3-38-29(37)23-24(17-7-5-4-6-8-17)33-30-34(25(23)18-10-12-19(31)13-11-18)28(36)26(39-30)22-20-15-16(2)9-14-21(20)32-27(22)35/h4-15,25H,3H2,1-2H3,(H,32,35)/b26-22-/t25-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126118089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).