2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid

C10H4BrClN2O5S — CID 80692092

IUPAC2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Oc2ccc(Br)cc2[N+](=O)[O-])nc1Cl
InChIInChI=1S/C10H4BrClN2O5S/c11-4-1-2-6(5(3-4)14(17)18)19-10-13-8(12)7(20-10)9(15)16/h1-3H,(H,15,16)
InChIKeyHADGCPFOIBSLMQ-UHFFFAOYSA-N
MW379.58 g/mol
LogP3.96
Rot. Bonds4

About 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid

2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid (PubChem CID 80692092) has the molecular formula C10H4BrClN2O5S and a molecular weight of 379.58 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid
PubChem CID80692092
Molecular FormulaC10H4BrClN2O5S
Molecular Weight379.58 g/mol
Exact Mass377.87
IUPAC Name2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Oc2ccc(Br)cc2[N+](=O)[O-])nc1Cl
InChIInChI=1S/C10H4BrClN2O5S/c11-4-1-2-6(5(3-4)14(17)18)19-10-13-8(12)7(20-10)9(15)16/h1-3H,(H,15,16)
InChIKeyHADGCPFOIBSLMQ-UHFFFAOYSA-N
XLogP3.96
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.58
LogP ≤ 53.96
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-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde
CID 80688285
3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole
CID 65429782
6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66457113
2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 65431452
5-(4-bromo-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63852232
4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
CID 80687781
methyl 4-chloro-2-(2-chloro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057861
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-chloropyridine
CID 103583721
4-(2,4-dibromophenoxy)-3-nitrobenzoic acid
CID 45444162
4-chloro-2-(5-fluoro-2-methylphenoxy)-1,3-thiazole-5-carboxylic acid
CID 102989826
methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057400
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid (CID 80692092) is 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Oc2ccc(Br)cc2[N+](=O)[O-])nc1Cl.
What is the InChIKey of 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid?
The InChIKey is HADGCPFOIBSLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClN2O5S/c11-4-1-2-6(5(3-4)14(17)18)19-10-13-8(12)7(20-10)9(15)16/h1-3H,(H,15,16).
What are the key properties of 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid?
2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid has a molecular weight of 379.58 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80692092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).