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

C26H22ClN3O4S — CID 126117025

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

propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126117025) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126117025
• Molecular Formula: C26H22ClN3O4S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.10
• IUPAC Name: propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1
• InChI: InChI=1S/C26H22ClN3O4S/c1-12(2)34-25(33)19-14(4)28-26-30(21(19)15-6-8-16(27)9-7-15)24(32)22(35-26)20-17-11-13(3)5-10-18(17)29-23(20)31/h5-12,21H,1-4H3,(H,29,31)/b22-20-/t21-/m1/s1
• InChIKey: FYVAKOWZFHDTKN-SADKCHQCSA-N
• XLogP: 3.47
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126117025) is propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(C)cc43)c2=O)=N1.

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

The InChIKey is FYVAKOWZFHDTKN-SADKCHQCSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-12(2)34-25(33)19-14(4)28-26-30(21(19)15-6-8-16(27)9-7-15)24(32)22(35-26)20-17-11-13(3)5-10-18(17)29-23(20)31/h5-12,21H,1-4H3,(H,29,31)/b22-20-/t21-/m1/s1.

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

propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.00 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126117025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).