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

C10H6ClFN2O3S — CID 170746443

IUPAC2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OCc2ncc(F)s2)c(Cl)c1
InChIInChI=1S/C10H6ClFN2O3S/c11-7-3-6(14(15)16)1-2-8(7)17-5-10-13-4-9(12)18-10/h1-4H,5H2
InChIKeyMMMCYOPTCOWMLD-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.42
Rot. Bonds4

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

2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole (PubChem CID 170746443) has the molecular formula C10H6ClFN2O3S and a molecular weight of 288.69 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole
PubChem CID170746443
Molecular FormulaC10H6ClFN2O3S
Molecular Weight288.69 g/mol
Exact Mass287.98
IUPAC Name2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OCc2ncc(F)s2)c(Cl)c1
InChIInChI=1S/C10H6ClFN2O3S/c11-7-3-6(14(15)16)1-2-8(7)17-5-10-13-4-9(12)18-10/h1-4H,5H2
InChIKeyMMMCYOPTCOWMLD-UHFFFAOYSA-N
XLogP3.42
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole?
The IUPAC name of 2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole (CID 170746443) is 2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole?
The canonical SMILES for 2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole is O=[N+]([O-])c1ccc(OCc2ncc(F)s2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole?
The InChIKey is MMMCYOPTCOWMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2O3S/c11-7-3-6(14(15)16)1-2-8(7)17-5-10-13-4-9(12)18-10/h1-4H,5H2.
What are the key properties of 2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole?
2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole has a molecular weight of 288.69 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenoxy)methyl]-5-fluoro-1,3-thiazole is sourced from PubChem (CID 170746443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).