methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate

C13H12N2O4S — CID 115422913

IUPACmethyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2cc([N+](=O)[O-])ccc2C)sc1C
InChIInChI=1S/C13H12N2O4S/c1-7-4-5-9(15(17)18)6-10(7)12-14-11(8(2)20-12)13(16)19-3/h4-6H,1-3H3
InChIKeyMIQFSZMBXVFVNI-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.12
Rot. Bonds3

About methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate

methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 115422913) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate
PubChem CID115422913
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Namemethyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2cc([N+](=O)[O-])ccc2C)sc1C
InChIInChI=1S/C13H12N2O4S/c1-7-4-5-9(15(17)18)6-10(7)12-14-11(8(2)20-12)13(16)19-3/h4-6H,1-3H3
InChIKeyMIQFSZMBXVFVNI-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 2-(2,3-dimethylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422349
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
methyl 2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422946
2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole
CID 63383926
ethyl 2-(5-fluoro-2-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526244
methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate
CID 167798872
methyl 5-methyl-2-(3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 22494233
methyl 2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306376
methyl 2-(3-chloro-2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306543
2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole
CID 113415719
methyl 6-methyl-4-nitropyridine-2-carboxylate
CID 55277247
2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile
CID 55155288

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate (CID 115422913) is methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2cc([N+](=O)[O-])ccc2C)sc1C.
What is the InChIKey of methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is MIQFSZMBXVFVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-7-4-5-9(15(17)18)6-10(7)12-14-11(8(2)20-12)13(16)19-3/h4-6H,1-3H3.
What are the key properties of methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate?
methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate 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 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).