ethyl (2Z)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H25N3O6S2 — CID 5343658

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

ethyl (2Z)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5343658) has the molecular formula C29H25N3O6S2 and a molecular weight of 575.67 g/mol. Its IUPAC name is ethyl (2Z)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5343658
• Molecular Formula: C29H25N3O6S2
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.12
• IUPAC Name: ethyl (2Z)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2C1c1ccc(SC)cc1
• InChI: InChI=1S/C29H25N3O6S2/c1-5-37-28(34)25-17(3)30-29-31(26(25)18-7-11-21(39-4)12-8-18)27(33)24(40-29)15-20-10-13-23(38-20)22-14-19(32(35)36)9-6-16(22)2/h6-15,26H,5H2,1-4H3/b24-15-
• InChIKey: REANZZSSFUCINS-IWIPYMOSSA-N
• XLogP: 5.00
• TPSA: 116.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	5.00
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 ethyl (2Z)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5343658) is ethyl (2Z)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2C1c1ccc(SC)cc1.

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

The InChIKey is REANZZSSFUCINS-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H25N3O6S2/c1-5-37-28(34)25-17(3)30-29-31(26(25)18-7-11-21(39-4)12-8-18)27(33)24(40-29)15-20-10-13-23(38-20)22-14-19(32(35)36)9-6-16(22)2/h6-15,26H,5H2,1-4H3/b24-15-.

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

ethyl (2Z)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.67 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5343658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).