methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C21H16ClN3O7S — CID 2721562

About methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2721562) has the molecular formula C21H16ClN3O7S and a molecular weight of 489.89 g/mol. Its IUPAC name is methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2721562
• Molecular Formula: C21H16ClN3O7S
• Molecular Weight: 489.89 g/mol
• Exact Mass: 489.04
• IUPAC Name: methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC
• InChI: InChI=1S/C21H16ClN3O7S/c1-10-17(20(27)31-3)18(13-8-11(22)4-6-14(13)30-2)24-19(26)15(33-21(24)23-10)9-12-5-7-16(32-12)25(28)29/h4-9,18H,1-3H3/b15-9-/t18-/m1/s1
• InChIKey: JMMIGMOXQXNSLP-IDGGIGOKSA-N
• XLogP: 2.57
• TPSA: 126.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.89
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2721562) is methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC.

What is the InChIKey of methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JMMIGMOXQXNSLP-IDGGIGOKSA-N. The full InChI is InChI=1S/C21H16ClN3O7S/c1-10-17(20(27)31-3)18(13-8-11(22)4-6-14(13)30-2)24-19(26)15(33-21(24)23-10)9-12-5-7-16(32-12)25(28)29/h4-9,18H,1-3H3/b15-9-/t18-/m1/s1.

What are the key properties of methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 489.89 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2721562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).