ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate

C13H10N2O7S — CID 135911664

IUPACethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate
SMILESCCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)c1nccs1
InChIInChI=1S/C13H10N2O7S/c1-2-22-13(19)6-5-7(16)10(17)9(15(20)21)8(6)11(18)12-14-3-4-23-12/h3-5,16-17H,2H2,1H3
InChIKeyMIAKOJATVPVQSJ-UHFFFAOYSA-N
MW338.30 g/mol
LogP1.87
Rot. Bonds5

About ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate

ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate (PubChem CID 135911664) has the molecular formula C13H10N2O7S and a molecular weight of 338.30 g/mol. Its IUPAC name is ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate.

Molecular Properties

Compound Nameethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate
PubChem CID135911664
Molecular FormulaC13H10N2O7S
Molecular Weight338.30 g/mol
Exact Mass338.02
IUPAC Nameethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate
SMILESCCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)c1nccs1
InChIInChI=1S/C13H10N2O7S/c1-2-22-13(19)6-5-7(16)10(17)9(15(20)21)8(6)11(18)12-14-3-4-23-12/h3-5,16-17H,2H2,1H3
InChIKeyMIAKOJATVPVQSJ-UHFFFAOYSA-N
XLogP1.87
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-ethoxycarbonyloxy-4-hydroxy-3-nitro-2-(1,2-oxazole-5-carbonyl)benzoate
CID 58345496
ethyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carboxamide
CID 159602190
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
ethyl 4-[2,3-dihydroxy-5-phenyl-4-(1,3-thiazole-2-carbonyl)pyrrol-1-yl]benzoate
CID 136649763
ethyl 5-amino-3-methyl-1-(1,3-thiazole-2-carbonyl)pyrazole-4-carboxylate
CID 110468023
ethyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737608
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
ethyl 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583
ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate
CID 142396704
ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate
CID 163367194

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate?
The IUPAC name of ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate (CID 135911664) is ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate.
What is the SMILES notation for ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate?
The canonical SMILES for ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate is CCOC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1C(=O)c1nccs1.
What is the InChIKey of ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate?
The InChIKey is MIAKOJATVPVQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O7S/c1-2-22-13(19)6-5-7(16)10(17)9(15(20)21)8(6)11(18)12-14-3-4-23-12/h3-5,16-17H,2H2,1H3.
What are the key properties of ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate?
ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate has a molecular weight of 338.30 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dihydroxy-3-nitro-2-(1,3-thiazole-2-carbonyl)benzoate is sourced from PubChem (CID 135911664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).