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

C24H19N3O5S — CID 23742367

IUPACmethyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C1/C=C/c1ccccc1
InChIInChI=1S/C24H19N3O5S/c1-15-21(23(29)32-2)19(13-10-16-6-4-3-5-7-16)26-22(28)20(33-24(26)25-15)14-17-8-11-18(12-9-17)27(30)31/h3-14,19H,1-2H3/b13-10+,20-14?
InChIKeyRJTYTHCELVEYDB-JIDSVBNTSA-N
MW461.50 g/mol
LogP2.98
Rot. Bonds5

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

methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23742367) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID23742367
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Namemethyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C1/C=C/c1ccccc1
InChIInChI=1S/C24H19N3O5S/c1-15-21(23(29)32-2)19(13-10-16-6-4-3-5-7-16)26-22(28)20(33-24(26)25-15)14-17-8-11-18(12-9-17)27(30)31/h3-14,19H,1-2H3/b13-10+,20-14?
InChIKeyRJTYTHCELVEYDB-JIDSVBNTSA-N
XLogP2.98
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 34318322
methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129439181
methyl (2E,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40870969
methyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2853534
methyl (2Z,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248116
methyl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21235768
ethyl (2E,5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40831649
ethyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40786318
methyl (2Z,5R)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124553314
ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2852840
ethyl 7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5192448
ethyl 2-[(2-fluorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23857888

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23742367) is methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C1/C=C/c1ccccc1.
What is the InChIKey of methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RJTYTHCELVEYDB-JIDSVBNTSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-15-21(23(29)32-2)19(13-10-16-6-4-3-5-7-16)26-22(28)20(33-24(26)25-15)14-17-8-11-18(12-9-17)27(30)31/h3-14,19H,1-2H3/b13-10+,20-14?.
What are the key properties of methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23742367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).