4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide

C17H13N3O4S — CID 60564841

IUPAC4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(COc3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C17H13N3O4S/c18-16(21)11-1-3-12(4-2-11)17-19-13(10-25-17)9-24-15-7-5-14(6-8-15)20(22)23/h1-8,10H,9H2,(H2,18,21)
InChIKeyZRDCLKCKYAPFGJ-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.40
Rot. Bonds6

About 4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide

4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 60564841) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID60564841
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(COc3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C17H13N3O4S/c18-16(21)11-1-3-12(4-2-11)17-19-13(10-25-17)9-24-15-7-5-14(6-8-15)20(22)23/h1-8,10H,9H2,(H2,18,21)
InChIKeyZRDCLKCKYAPFGJ-UHFFFAOYSA-N
XLogP3.40
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.40
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

methyl 4-[[2-(4-carbamoylphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 60564920
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
4-(methoxymethyl)-2-(4-nitrophenyl)-1,3-thiazole
CID 107511770
4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664197
4-[4-[(2-bromophenoxy)methyl]-1,3-thiazol-2-yl]benzamide
CID 60564937
2-(4-nitrophenoxy)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 35344762
methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039821
4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine
CID 2801363
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-nitrobenzamide
CID 35341875
4-[(2-methoxy-5-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
CID 8946764
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
4-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]benzamide
CID 47364833

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide (CID 60564841) is 4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide is NC(=O)c1ccc(-c2nc(COc3ccc([N+](=O)[O-])cc3)cs2)cc1.
What is the InChIKey of 4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is ZRDCLKCKYAPFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c18-16(21)11-1-3-12(4-2-11)17-19-13(10-25-17)9-24-15-7-5-14(6-8-15)20(22)23/h1-8,10H,9H2,(H2,18,21).
What are the key properties of 4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide?
4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 355.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 60564841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).