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

C33H28ClN3O3S — CID 126007895

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

propan-2-yl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126007895) has the molecular formula C33H28ClN3O3S and a molecular weight of 582.13 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126007895
• Molecular Formula: C33H28ClN3O3S
• Molecular Weight: 582.13 g/mol
• Exact Mass: 581.15
• IUPAC Name: propan-2-yl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-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(=C/c3c(-c4ccccc4)[nH]c4c(C)cccc34)c2=O)=N1
• InChI: InChI=1S/C33H28ClN3O3S/c1-18(2)40-32(39)27-20(4)35-33-37(30(27)22-13-15-23(34)16-14-22)31(38)26(41-33)17-25-24-12-8-9-19(3)28(24)36-29(25)21-10-6-5-7-11-21/h5-18,30,36H,1-4H3/b26-17+/t30-/m1/s1
• InChIKey: OWJAGPXNVUKOFX-DSZCBWBRSA-N
• XLogP: 6.30
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.13
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126007895) is propan-2-yl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-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(=C/c3c(-c4ccccc4)[nH]c4c(C)cccc34)c2=O)=N1.

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

The InChIKey is OWJAGPXNVUKOFX-DSZCBWBRSA-N. The full InChI is InChI=1S/C33H28ClN3O3S/c1-18(2)40-32(39)27-20(4)35-33-37(30(27)22-13-15-23(34)16-14-22)31(38)26(41-33)17-25-24-12-8-9-19(3)28(24)36-29(25)21-10-6-5-7-11-21/h5-18,30,36H,1-4H3/b26-17+/t30-/m1/s1.

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

propan-2-yl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 582.13 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126007895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).