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

C22H17N3O5S — CID 3655319

IUPACmethyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2C1c1ccccc1
InChIInChI=1S/C22H17N3O5S/c1-13-18(21(27)30-2)19(14-8-4-3-5-9-14)24-20(26)17(31-22(24)23-13)12-15-10-6-7-11-16(15)25(28)29/h3-12,19H,1-2H3
InChIKeyHTYRZUQXHYKYNQ-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.32
Rot. Bonds4

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

methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3655319) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3655319
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Namemethyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2C1c1ccccc1
InChIInChI=1S/C22H17N3O5S/c1-13-18(21(27)30-2)19(14-8-4-3-5-9-14)24-20(26)17(31-22(24)23-13)12-15-10-6-7-11-16(15)25(28)29/h3-12,19H,1-2H3
InChIKeyHTYRZUQXHYKYNQ-UHFFFAOYSA-N
XLogP2.32
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.32
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 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3395322
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
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-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3396686
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
methyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3923752
methyl 2-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5115865
methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442765
methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3898773
methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 995399
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 2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3911565

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3655319) is methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2C1c1ccccc1.
What is the InChIKey of methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HTYRZUQXHYKYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-13-18(21(27)30-2)19(14-8-4-3-5-9-14)24-20(26)17(31-22(24)23-13)12-15-10-6-7-11-16(15)25(28)29/h3-12,19H,1-2H3.
What are the key properties of methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3655319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).