2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid

C12H10N2O5S — CID 63020472

IUPAC2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid
SMILESCc1ncc(COc2ccc([N+](=O)[O-])cc2C(=O)O)s1
InChIInChI=1S/C12H10N2O5S/c1-7-13-5-9(20-7)6-19-11-3-2-8(14(17)18)4-10(11)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyHZVIGAPHUVHLKZ-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.64
Rot. Bonds5

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

2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid (PubChem CID 63020472) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid
PubChem CID63020472
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid
SMILESCc1ncc(COc2ccc([N+](=O)[O-])cc2C(=O)O)s1
InChIInChI=1S/C12H10N2O5S/c1-7-13-5-9(20-7)6-19-11-3-2-8(14(17)18)4-10(11)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyHZVIGAPHUVHLKZ-UHFFFAOYSA-N
XLogP2.64
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.64
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

5-iodo-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 82995712
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
3-methoxy-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 63019580
1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 116541610
(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
CID 18759172
2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3-thiazole
CID 79765252
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid (CID 63020472) is 2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid is Cc1ncc(COc2ccc([N+](=O)[O-])cc2C(=O)O)s1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid?
The InChIKey is HZVIGAPHUVHLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-7-13-5-9(20-7)6-19-11-3-2-8(14(17)18)4-10(11)12(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid?
2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid has a molecular weight of 294.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid is sourced from PubChem (CID 63020472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).