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

C32H26ClN3O3S — CID 126004898

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

propan-2-yl (2E,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126004898) has the molecular formula C32H26ClN3O3S and a molecular weight of 568.10 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126004898
• Molecular Formula: C32H26ClN3O3S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.14
• IUPAC Name: propan-2-yl (2E,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]-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]c4ccccc34)c2=O)=N1
• InChI: InChI=1S/C32H26ClN3O3S/c1-18(2)39-31(38)27-19(3)34-32-36(29(27)21-13-15-22(33)16-14-21)30(37)26(40-32)17-24-23-11-7-8-12-25(23)35-28(24)20-9-5-4-6-10-20/h4-18,29,35H,1-3H3/b26-17+/t29-/m0/s1
• InChIKey: UGGDTSZCFAPRMD-MFISQUFLSA-N
• XLogP: 5.99
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126004898) is propan-2-yl (2E,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]-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]c4ccccc34)c2=O)=N1.

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

The InChIKey is UGGDTSZCFAPRMD-MFISQUFLSA-N. The full InChI is InChI=1S/C32H26ClN3O3S/c1-18(2)39-31(38)27-19(3)34-32-36(29(27)21-13-15-22(33)16-14-21)30(37)26(40-32)17-24-23-11-7-8-12-25(23)35-28(24)20-9-5-4-6-10-20/h4-18,29,35H,1-3H3/b26-17+/t29-/m0/s1.

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

propan-2-yl (2E,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 568.10 g/mol, XLogP of 5.99, 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,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126004898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).