N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide

C12H10ClN3O4S — CID 46535229

IUPACN-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(COc2ccc(Cl)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H10ClN3O4S/c1-7(17)14-12-15-9(6-21-12)5-20-11-3-2-8(13)4-10(11)16(18)19/h2-4,6H,5H2,1H3,(H,14,15,17)
InChIKeyJITOPOYTEMBXCL-UHFFFAOYSA-N
MW327.75 g/mol
LogP3.24
Rot. Bonds5

About N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide

N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 46535229) has the molecular formula C12H10ClN3O4S and a molecular weight of 327.75 g/mol. Its IUPAC name is N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID46535229
Molecular FormulaC12H10ClN3O4S
Molecular Weight327.75 g/mol
Exact Mass327.01
IUPAC NameN-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(COc2ccc(Cl)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H10ClN3O4S/c1-7(17)14-12-15-9(6-21-12)5-20-11-3-2-8(13)4-10(11)16(18)19/h2-4,6H,5H2,1H3,(H,14,15,17)
InChIKeyJITOPOYTEMBXCL-UHFFFAOYSA-N
XLogP3.24
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 38930709
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 38930712
N-[4-[(2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 47137996
6-[(4-chloro-2-nitrophenoxy)methyl]-N-ethylpyridin-2-amine
CID 79231263
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364
3-[(2-acetamido-1,3-thiazol-4-yl)methoxy]thiophene-2-carboxylic acid
CID 55200988
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
2-[(4-chloro-2-nitrophenoxy)methyl]pyridin-4-amine
CID 79251756
4-[(4,5-dichloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine
CID 107499877
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 38931160
2-(4-chloro-2-nitrophenoxy)-N-(4-chlorophenyl)acetamide
CID 7991150

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide (CID 46535229) is N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(COc2ccc(Cl)cc2[N+](=O)[O-])cs1.
What is the InChIKey of N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is JITOPOYTEMBXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4S/c1-7(17)14-12-15-9(6-21-12)5-20-11-3-2-8(13)4-10(11)16(18)19/h2-4,6H,5H2,1H3,(H,14,15,17).
What are the key properties of N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 327.75 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46535229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).