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

C29H24ClN3O7S — CID 3342571

IUPAC2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C29H24ClN3O7S/c1-16-14-20(33(36)37)8-10-22(16)23-11-9-21(40-23)15-24-27(34)32-26(18-4-6-19(30)7-5-18)25(17(2)31-29(32)41-24)28(35)39-13-12-38-3/h4-11,14-15,26H,12-13H2,1-3H3
InChIKeyIORDMYJKZVDZTA-UHFFFAOYSA-N
MW594.05 g/mol
LogP4.55
Rot. Bonds8

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

2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3342571) has the molecular formula C29H24ClN3O7S and a molecular weight of 594.05 g/mol. Its IUPAC name is 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3342571
Molecular FormulaC29H24ClN3O7S
Molecular Weight594.05 g/mol
Exact Mass593.10
IUPAC Name2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C29H24ClN3O7S/c1-16-14-20(33(36)37)8-10-22(16)23-11-9-21(40-23)15-24-27(34)32-26(18-4-6-19(30)7-5-18)25(17(2)31-29(32)41-24)28(35)39-13-12-38-3/h4-11,14-15,26H,12-13H2,1-3H3
InChIKeyIORDMYJKZVDZTA-UHFFFAOYSA-N
XLogP4.55
TPSA126.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.05
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,5S)-5-(4-fluorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557373
ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2298023
ethyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126158331
2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126025699
ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258414
ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860744
ethyl (2Z,5R)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254290
2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3879799
ethyl (2Z)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206707
ethyl (2E,5R)-5-(2-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2285882
2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98143750
ethyl (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126002047

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3342571) is 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)c(=O)n2C1c1ccc(Cl)cc1.
What is the InChIKey of 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IORDMYJKZVDZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O7S/c1-16-14-20(33(36)37)8-10-22(16)23-11-9-21(40-23)15-24-27(34)32-26(18-4-6-19(30)7-5-18)25(17(2)31-29(32)41-24)28(35)39-13-12-38-3/h4-11,14-15,26H,12-13H2,1-3H3.
What are the key properties of 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 594.05 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3342571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).