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

C25H22ClN3O5S — CID 4566092

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

propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4566092) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4566092
• Molecular Formula: C25H22ClN3O5S
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.10
• IUPAC Name: propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3ccc(C)c([N+](=O)[O-])c3)c2=O)=N1
• InChI: InChI=1S/C25H22ClN3O5S/c1-13(2)34-24(31)21-15(4)27-25-28(22(21)17-7-9-18(26)10-8-17)23(30)20(35-25)12-16-6-5-14(3)19(11-16)29(32)33/h5-13,22H,1-4H3
• InChIKey: WSYUCFZKIOUFFM-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 103.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4566092) is propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3ccc(C)c([N+](=O)[O-])c3)c2=O)=N1.

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

The InChIKey is WSYUCFZKIOUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c1-13(2)34-24(31)21-15(4)27-25-28(22(21)17-7-9-18(26)10-8-17)23(30)20(35-25)12-16-6-5-14(3)19(11-16)29(32)33/h5-13,22H,1-4H3.

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

propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 511.99 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4566092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).