methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate

C13H12N2O4S — CID 167798872

IUPACmethyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2nc(C)c(C)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4S/c1-7-8(2)20-12(14-7)9-4-10(13(16)19-3)6-11(5-9)15(17)18/h4-6H,1-3H3
InChIKeyWFZXJXYCCLQLOQ-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.12
Rot. Bonds3

About methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate

methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate (PubChem CID 167798872) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate
PubChem CID167798872
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Namemethyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2nc(C)c(C)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4S/c1-7-8(2)20-12(14-7)9-4-10(13(16)19-3)6-11(5-9)15(17)18/h4-6H,1-3H3
InChIKeyWFZXJXYCCLQLOQ-UHFFFAOYSA-N
XLogP3.12
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate
CID 115512519
methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 26291746
methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
CID 115512405
methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate
CID 122358592
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 115422913
methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate
CID 107361313
methyl 3-nitro-5-quinoxalin-2-ylbenzoate
CID 140893610
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
CID 75488454
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate (CID 167798872) is methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate is COC(=O)c1cc(-c2nc(C)c(C)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate?
The InChIKey is WFZXJXYCCLQLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-7-8(2)20-12(14-7)9-4-10(13(16)19-3)6-11(5-9)15(17)18/h4-6H,1-3H3.
What are the key properties of methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate?
methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate has a molecular weight of 292.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate is sourced from PubChem (CID 167798872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).