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

C12H10N2O5S — CID 107342029

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid
SMILESCc1nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)sc1C
InChIInChI=1S/C12H10N2O5S/c1-6-7(2)20-12(13-6)19-9-5-3-4-8(14(17)18)10(9)11(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyOCISGIDSYSNXKT-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.16
Rot. Bonds4

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

2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid (PubChem CID 107342029) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid
PubChem CID107342029
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid
SMILESCc1nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)sc1C
InChIInChI=1S/C12H10N2O5S/c1-6-7(2)20-12(13-6)19-9-5-3-4-8(14(17)18)10(9)11(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyOCISGIDSYSNXKT-UHFFFAOYSA-N
XLogP3.16
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.16
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)methoxy]-6-nitrobenzoic acid
CID 107341162
2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid
CID 107342067
2-[(3-methoxy-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342033
2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342080
2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342012
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341180
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid
CID 115932251
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057400
2-cyclohexyloxy-6-nitrobenzoic acid
CID 107341200
[4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol
CID 80693655

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid (CID 107342029) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid is Cc1nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)sc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid?
The InChIKey is OCISGIDSYSNXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-6-7(2)20-12(13-6)19-9-5-3-4-8(14(17)18)10(9)11(15)16/h3-5H,1-2H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid has a molecular weight of 294.29 g/mol, XLogP of 3.16, 4 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)oxy]-6-nitrobenzoic acid is sourced from PubChem (CID 107342029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).