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

C10H6ClN3O5S — CID 3658807

IUPAC2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OCc2cnc(Cl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6ClN3O5S/c11-10-12-4-7(20-10)5-19-9-2-1-6(13(15)16)3-8(9)14(17)18/h1-4H,5H2
InChIKeyWDCQDDNCBAIFEI-UHFFFAOYSA-N
MW315.69 g/mol
LogP3.19
Rot. Bonds5

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

2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole (PubChem CID 3658807) has the molecular formula C10H6ClN3O5S and a molecular weight of 315.69 g/mol. Its IUPAC name is 2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole
PubChem CID3658807
Molecular FormulaC10H6ClN3O5S
Molecular Weight315.69 g/mol
Exact Mass314.97
IUPAC Name2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OCc2cnc(Cl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6ClN3O5S/c11-10-12-4-7(20-10)5-19-9-2-1-6(13(15)16)3-8(9)14(17)18/h1-4H,5H2
InChIKeyWDCQDDNCBAIFEI-UHFFFAOYSA-N
XLogP3.19
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.69
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole (CID 3658807) is 2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole is O=[N+]([O-])c1ccc(OCc2cnc(Cl)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole?
The InChIKey is WDCQDDNCBAIFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O5S/c11-10-12-4-7(20-10)5-19-9-2-1-6(13(15)16)3-8(9)14(17)18/h1-4H,5H2.
What are the key properties of 2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole?
2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole has a molecular weight of 315.69 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,4-dinitrophenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 3658807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).