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

C28H25ClN2O4S — CID 6126864

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

propan-2-yl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6126864) has the molecular formula C28H25ClN2O4S and a molecular weight of 521.04 g/mol. Its IUPAC name is propan-2-yl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6126864
• Molecular Formula: C28H25ClN2O4S
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.12
• IUPAC Name: propan-2-yl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-2H-chromen-3-yl)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(s/c(=C\C3=Cc4ccccc4OC3C)c2=O)=N1
• InChI: InChI=1S/C28H25ClN2O4S/c1-15(2)34-27(33)24-16(3)30-28-31(25(24)18-9-11-21(29)12-10-18)26(32)23(36-28)14-20-13-19-7-5-6-8-22(19)35-17(20)4/h5-15,17,25H,1-4H3/b23-14-
• InChIKey: WRKYAKIBKZHVCE-UCQKPKSFSA-N
• XLogP: 4.66
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6126864) is propan-2-yl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-2H-chromen-3-yl)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(s/c(=C\C3=Cc4ccccc4OC3C)c2=O)=N1.

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

The InChIKey is WRKYAKIBKZHVCE-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H25ClN2O4S/c1-15(2)34-27(33)24-16(3)30-28-31(25(24)18-9-11-21(29)12-10-18)26(32)23(36-28)14-20-13-19-7-5-6-8-22(19)35-17(20)4/h5-15,17,25H,1-4H3/b23-14-.

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

propan-2-yl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 521.04 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6126864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).