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

C10H4ClFN2O4S — CID 80688375

IUPAC4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Oc2cc(F)ccc2[N+](=O)[O-])nc1Cl
InChIInChI=1S/C10H4ClFN2O4S/c11-9-8(4-15)19-10(13-9)18-7-3-5(12)1-2-6(7)14(16)17/h1-4H
InChIKeyMFSWEGPAYZPNQX-UHFFFAOYSA-N
MW302.67 g/mol
LogP3.45
Rot. Bonds4

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

4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde (PubChem CID 80688375) has the molecular formula C10H4ClFN2O4S and a molecular weight of 302.67 g/mol. Its IUPAC name is 4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde
PubChem CID80688375
Molecular FormulaC10H4ClFN2O4S
Molecular Weight302.67 g/mol
Exact Mass301.96
IUPAC Name4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Oc2cc(F)ccc2[N+](=O)[O-])nc1Cl
InChIInChI=1S/C10H4ClFN2O4S/c11-9-8(4-15)19-10(13-9)18-7-3-5(12)1-2-6(7)14(16)17/h1-4H
InChIKeyMFSWEGPAYZPNQX-UHFFFAOYSA-N
XLogP3.45
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 53.45
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-(2-chloro-5-nitrophenoxy)-1,3-thiazole-5-carbaldehyde
CID 80687724
3,5-dichloro-6-(5-fluoro-2-nitrophenoxy)-N-methylpyridin-2-amine
CID 102760813
3-chloro-6-(5-fluoro-2-nitrophenoxy)pyridazine
CID 60674957
5-bromo-2-chloro-4-(5-fluoro-2-nitrophenoxy)pyrimidine
CID 79075513
2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
CID 61031561
2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-chloro-5-(chloromethyl)-1,3-thiazole
CID 103483415
5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80875623
5-chloro-4-(5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676307
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
2-(4-bromophenoxy)-4-fluoro-1-nitrobenzene
CID 62377093
6-(5-fluoro-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66458082

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde (CID 80688375) is 4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(Oc2cc(F)ccc2[N+](=O)[O-])nc1Cl.
What is the InChIKey of 4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde?
The InChIKey is MFSWEGPAYZPNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClFN2O4S/c11-9-8(4-15)19-10(13-9)18-7-3-5(12)1-2-6(7)14(16)17/h1-4H.
What are the key properties of 4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde has a molecular weight of 302.67 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-fluoro-2-nitrophenoxy)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80688375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).