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

C11H6ClFN2O5S — CID 61058240

IUPACmethyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2ccc([N+](=O)[O-])cc2F)nc1Cl
InChIInChI=1S/C11H6ClFN2O5S/c1-19-10(16)8-9(12)14-11(21-8)20-7-3-2-5(15(17)18)4-6(7)13/h2-4H,1H3
InChIKeyFKPTTYDWAHFPOV-UHFFFAOYSA-N
MW332.70 g/mol
LogP3.42
Rot. Bonds4

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

methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate (PubChem CID 61058240) has the molecular formula C11H6ClFN2O5S and a molecular weight of 332.70 g/mol. Its IUPAC name is methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
PubChem CID61058240
Molecular FormulaC11H6ClFN2O5S
Molecular Weight332.70 g/mol
Exact Mass331.97
IUPAC Namemethyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2ccc([N+](=O)[O-])cc2F)nc1Cl
InChIInChI=1S/C11H6ClFN2O5S/c1-19-10(16)8-9(12)14-11(21-8)20-7-3-2-5(15(17)18)4-6(7)13/h2-4H,1H3
InChIKeyFKPTTYDWAHFPOV-UHFFFAOYSA-N
XLogP3.42
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.70
LogP ≤ 53.42
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-5-methylphenoxy)-1,3-thiazole-5-carboxylate
CID 64854826
methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 103588596
methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057400
3-chloro-4-(2-fluoro-4-nitrophenoxy)-1,2,5-thiadiazole
CID 54915723
methyl 4-chloro-2-(2-methylsulfanylphenoxy)-1,3-thiazole-5-carboxylate
CID 63649663
4-chloro-6-(2-fluoro-4-nitrophenoxy)-2,5-dimethylpyrimidine
CID 63734189
methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
CID 133302543
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80692092
methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 133424442

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate (CID 61058240) is methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Oc2ccc([N+](=O)[O-])cc2F)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate?
The InChIKey is FKPTTYDWAHFPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2O5S/c1-19-10(16)8-9(12)14-11(21-8)20-7-3-2-5(15(17)18)4-6(7)13/h2-4H,1H3.
What are the key properties of methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate has a molecular weight of 332.70 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 61058240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).