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

C10H4Cl2N2O4S — CID 80687724

IUPAC4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Oc2cc([N+](=O)[O-])ccc2Cl)nc1Cl
InChIInChI=1S/C10H4Cl2N2O4S/c11-6-2-1-5(14(16)17)3-7(6)18-10-13-9(12)8(4-15)19-10/h1-4H
InChIKeyXTLYZFAIMABSCJ-UHFFFAOYSA-N
MW319.13 g/mol
LogP3.96
Rot. Bonds4

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

4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde (PubChem CID 80687724) has the molecular formula C10H4Cl2N2O4S and a molecular weight of 319.13 g/mol. Its IUPAC name is 4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde
PubChem CID80687724
Molecular FormulaC10H4Cl2N2O4S
Molecular Weight319.13 g/mol
Exact Mass317.93
IUPAC Name4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Oc2cc([N+](=O)[O-])ccc2Cl)nc1Cl
InChIInChI=1S/C10H4Cl2N2O4S/c11-6-2-1-5(14(16)17)3-7(6)18-10-13-9(12)8(4-15)19-10/h1-4H
InChIKeyXTLYZFAIMABSCJ-UHFFFAOYSA-N
XLogP3.96
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 53.96
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-carbaldehyde
CID 80688285
4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde
CID 80688375
4-chloro-2-(5-chloro-2-methylphenoxy)-1,3-thiazole-5-carbaldehyde
CID 80688464
methyl 4-chloro-2-(2-chloro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057861
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
4-(2-chloro-5-nitrophenoxy)pyrimidin-2-amine
CID 80879396
5-bromo-4-(2-chloro-5-nitrophenoxy)pyrimidine
CID 66318033
6-(2-chloro-5-nitrophenoxy)-2-ethylpyrimidin-4-amine
CID 80942269
4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 113404043
methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61058240
2-chloro-5-[(2-chloro-5-nitrophenoxy)methyl]-1,3-thiazole
CID 79764621
potassium (2-chloro-5-nitrophenyl) sulfite
CID 175273368

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde (CID 80687724) is 4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(Oc2cc([N+](=O)[O-])ccc2Cl)nc1Cl.
What is the InChIKey of 4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde?
The InChIKey is XTLYZFAIMABSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2N2O4S/c11-6-2-1-5(14(16)17)3-7(6)18-10-13-9(12)8(4-15)19-10/h1-4H.
What are the key properties of 4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde has a molecular weight of 319.13 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).