2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid

C13H12N2O5S — CID 107341162

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid
SMILESCc1nc(COc2cccc([N+](=O)[O-])c2C(=O)O)sc1C
InChIInChI=1S/C13H12N2O5S/c1-7-8(2)21-11(14-7)6-20-10-5-3-4-9(15(18)19)12(10)13(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyOSHLCTUHAZRHKN-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.95
Rot. Bonds5

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid (PubChem CID 107341162) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid
PubChem CID107341162
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid
SMILESCc1nc(COc2cccc([N+](=O)[O-])c2C(=O)O)sc1C
InChIInChI=1S/C13H12N2O5S/c1-7-8(2)21-11(14-7)6-20-10-5-3-4-9(15(18)19)12(10)13(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyOSHLCTUHAZRHKN-UHFFFAOYSA-N
XLogP2.95
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
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

2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid
CID 107342029
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-2-methylbenzoic acid
CID 82827217
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341180
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid
CID 107341203
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341287
2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid
CID 107342067
2-nitro-6-octadecoxybenzoic acid
CID 68844040
methyl 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]pyridine-2-carboxylate
CID 71909586
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid (CID 107341162) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid is Cc1nc(COc2cccc([N+](=O)[O-])c2C(=O)O)sc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid?
The InChIKey is OSHLCTUHAZRHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-7-8(2)21-11(14-7)6-20-10-5-3-4-9(15(18)19)12(10)13(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid has a molecular weight of 308.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid is sourced from PubChem (CID 107341162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).