methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate

C11H6BrClN2O5S — CID 103588596

IUPACmethyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2cc(Br)cc([N+](=O)[O-])c2)nc1Cl
InChIInChI=1S/C11H6BrClN2O5S/c1-19-10(16)8-9(13)14-11(21-8)20-7-3-5(12)2-6(4-7)15(17)18/h2-4H,1H3
InChIKeyQZYJVUBPUANHOA-UHFFFAOYSA-N
MW393.60 g/mol
LogP4.05
Rot. Bonds4

About methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate

methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 103588596) has the molecular formula C11H6BrClN2O5S and a molecular weight of 393.60 g/mol. Its IUPAC name is methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID103588596
Molecular FormulaC11H6BrClN2O5S
Molecular Weight393.60 g/mol
Exact Mass391.89
IUPAC Namemethyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2cc(Br)cc([N+](=O)[O-])c2)nc1Cl
InChIInChI=1S/C11H6BrClN2O5S/c1-19-10(16)8-9(13)14-11(21-8)20-7-3-5(12)2-6(4-7)15(17)18/h2-4H,1H3
InChIKeyQZYJVUBPUANHOA-UHFFFAOYSA-N
XLogP4.05
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.05
H-Bond Donors ≤ 50
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

methyl 4-chloro-2-(2-chloro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057861
methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61058240
methyl 2-(4-bromo-3-methylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 83133098
methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057400
methyl 2-(4-tert-butylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 61057856
methyl 4-chloro-2-(3-fluorophenoxy)-1,3-thiazole-5-carboxylate
CID 54915221
methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 133424442
methyl 4-chloro-2-(3-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylate
CID 61037210
5-(3-bromo-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 103588848
4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine
CID 103589659
2-(3-bromo-5-nitrophenoxy)-6-chloropyridine
CID 103588560
4-(3-bromo-5-nitrophenoxy)-2-chloropyrimidine
CID 103588576

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate (CID 103588596) is methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Oc2cc(Br)cc([N+](=O)[O-])c2)nc1Cl.
What is the InChIKey of methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is QZYJVUBPUANHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClN2O5S/c1-19-10(16)8-9(13)14-11(21-8)20-7-3-5(12)2-6(4-7)15(17)18/h2-4H,1H3.
What are the key properties of methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 393.60 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 103588596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).