5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid

C12H10N2O6S — CID 43311669

IUPAC5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OCc1cscn1
InChIInChI=1S/C12H10N2O6S/c1-19-10-2-8(12(15)16)9(14(17)18)3-11(10)20-4-7-5-21-6-13-7/h2-3,5-6H,4H2,1H3,(H,15,16)
InChIKeyQCGWJDCBTNENHU-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.34
Rot. Bonds6

About 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid

5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid (PubChem CID 43311669) has the molecular formula C12H10N2O6S and a molecular weight of 310.29 g/mol. Its IUPAC name is 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
PubChem CID43311669
Molecular FormulaC12H10N2O6S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OCc1cscn1
InChIInChI=1S/C12H10N2O6S/c1-19-10-2-8(12(15)16)9(14(17)18)3-11(10)20-4-7-5-21-6-13-7/h2-3,5-6H,4H2,1H3,(H,15,16)
InChIKeyQCGWJDCBTNENHU-UHFFFAOYSA-N
XLogP2.34
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 51125348
5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119432907
[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551198
1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119417426
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119616375
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid?
The IUPAC name of 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid (CID 43311669) is 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid?
The canonical SMILES for 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid is COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCc1cscn1.
What is the InChIKey of 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid?
The InChIKey is QCGWJDCBTNENHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S/c1-19-10-2-8(12(15)16)9(14(17)18)3-11(10)20-4-7-5-21-6-13-7/h2-3,5-6H,4H2,1H3,(H,15,16).
What are the key properties of 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid?
5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid has a molecular weight of 310.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 43311669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).