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

C10H4BrClN2O4S — CID 80688285

IUPAC2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Oc2ccc(Br)cc2[N+](=O)[O-])nc1Cl
InChIInChI=1S/C10H4BrClN2O4S/c11-5-1-2-7(6(3-5)14(16)17)18-10-13-9(12)8(4-15)19-10/h1-4H
InChIKeyIFSZAZMPXPMKEL-UHFFFAOYSA-N
MW363.58 g/mol
LogP4.07
Rot. Bonds4

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

2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde (PubChem CID 80688285) has the molecular formula C10H4BrClN2O4S and a molecular weight of 363.58 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde
PubChem CID80688285
Molecular FormulaC10H4BrClN2O4S
Molecular Weight363.58 g/mol
Exact Mass361.88
IUPAC Name2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Oc2ccc(Br)cc2[N+](=O)[O-])nc1Cl
InChIInChI=1S/C10H4BrClN2O4S/c11-5-1-2-7(6(3-5)14(16)17)18-10-13-9(12)8(4-15)19-10/h1-4H
InChIKeyIFSZAZMPXPMKEL-UHFFFAOYSA-N
XLogP4.07
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.58
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80692092
2-(5-bromo-2-chlorophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde
CID 80687816
4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde
CID 80688375
4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde
CID 80687724
3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole
CID 65429782
2-(4-bromo-2-nitrophenoxy)-6-chlorobenzaldehyde
CID 65431300
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-chloropyridine
CID 103583721
4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
CID 80687781
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
6-(4-bromo-2-nitrophenoxy)-5-nitropyridin-2-amine
CID 80862579

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde (CID 80688285) is 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde is O=Cc1sc(Oc2ccc(Br)cc2[N+](=O)[O-])nc1Cl.
What is the InChIKey of 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde?
The InChIKey is IFSZAZMPXPMKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClN2O4S/c11-5-1-2-7(6(3-5)14(16)17)18-10-13-9(12)8(4-15)19-10/h1-4H.
What are the key properties of 2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde?
2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde has a molecular weight of 363.58 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 80688285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).