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

C24H21N3O6S2 — CID 3911565

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

methyl 2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3911565) has the molecular formula C24H21N3O6S2 and a molecular weight of 511.58 g/mol. Its IUPAC name is methyl 2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3911565
• Molecular Formula: C24H21N3O6S2
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.09
• IUPAC Name: methyl 2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3ccc(SCCO)c([N+](=O)[O-])c3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C24H21N3O6S2/c1-14-20(23(30)33-2)21(16-6-4-3-5-7-16)26-22(29)19(35-24(26)25-14)13-15-8-9-18(34-11-10-28)17(12-15)27(31)32/h3-9,12-13,21,28H,10-11H2,1-2H3
• InChIKey: GHMQCMVFUYBTQW-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
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 2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3911565) is methyl 2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(SCCO)c([N+](=O)[O-])c3)c(=O)n2C1c1ccccc1.

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

The InChIKey is GHMQCMVFUYBTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S2/c1-14-20(23(30)33-2)21(16-6-4-3-5-7-16)26-22(29)19(35-24(26)25-14)13-15-8-9-18(34-11-10-28)17(12-15)27(31)32/h3-9,12-13,21,28H,10-11H2,1-2H3.

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

methyl 2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3911565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).