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

C23H19N3O5S2 — CID 3395322

IUPACmethyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2C1c1ccc(SC)cc1
InChIInChI=1S/C23H19N3O5S2/c1-13-19(22(28)31-2)20(14-8-10-16(32-3)11-9-14)25-21(27)18(33-23(25)24-13)12-15-6-4-5-7-17(15)26(29)30/h4-12,20H,1-3H3
InChIKeyORVOWJNSYZDXTL-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.04
Rot. Bonds5

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

methyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3395322) has the molecular formula C23H19N3O5S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is methyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3395322
Molecular FormulaC23H19N3O5S2
Molecular Weight481.56 g/mol
Exact Mass481.08
IUPAC Namemethyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2C1c1ccc(SC)cc1
InChIInChI=1S/C23H19N3O5S2/c1-13-19(22(28)31-2)20(14-8-10-16(32-3)11-9-14)25-21(27)18(33-23(25)24-13)12-15-6-4-5-7-17(15)26(29)30/h4-12,20H,1-3H3
InChIKeyORVOWJNSYZDXTL-UHFFFAOYSA-N
XLogP3.04
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3655319
methyl (2E,5S)-2-[(2-chlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27289672
2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3396686
methyl (2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5346474
ethyl (5R)-5-(4-fluorophenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443749
ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543525
methyl 2-[(3-bromophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3391654
methyl (5S)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7166452
2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate
CID 2140231
2-methylpropyl (2Z)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6118876
methyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5441376
methyl (2Z,5S)-2-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248385

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3395322) is methyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2C1c1ccc(SC)cc1.
What is the InChIKey of methyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ORVOWJNSYZDXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S2/c1-13-19(22(28)31-2)20(14-8-10-16(32-3)11-9-14)25-21(27)18(33-23(25)24-13)12-15-6-4-5-7-17(15)26(29)30/h4-12,20H,1-3H3.
What are the key properties of methyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 481.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3395322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).