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

C29H25ClN4O6S — CID 3107254

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

ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3107254) has the molecular formula C29H25ClN4O6S and a molecular weight of 593.06 g/mol. Its IUPAC name is ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3107254
• Molecular Formula: C29H25ClN4O6S
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.12
• IUPAC Name: ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C29H25ClN4O6S/c1-5-39-28(36)25-16(2)31-29-33(26(25)17-6-8-18(9-7-17)32(3)4)27(35)24(41-29)15-20-11-13-23(40-20)21-14-19(34(37)38)10-12-22(21)30/h6-15,26H,5H2,1-4H3
• InChIKey: XIDJFLBGGDBTLE-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 120.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	4.69
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 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3107254) is ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2C1c1ccc(N(C)C)cc1.

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

The InChIKey is XIDJFLBGGDBTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O6S/c1-5-39-28(36)25-16(2)31-29-33(26(25)17-6-8-18(9-7-17)32(3)4)27(35)24(41-29)15-20-11-13-23(40-20)21-14-19(34(37)38)10-12-22(21)30/h6-15,26H,5H2,1-4H3.

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

ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 593.06 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3107254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).