4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide

C14H15N3O4S — CID 86836288

IUPAC4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCc2cnc(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4S/c1-3-21-13-5-4-10(6-12(13)17(19)20)14(18)16-8-11-7-15-9(2)22-11/h4-7H,3,8H2,1-2H3,(H,16,18)
InChIKeyFVKHJDOJSXEHSP-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.69
Rot. Bonds6

About 4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide

4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide (PubChem CID 86836288) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
PubChem CID86836288
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCc2cnc(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4S/c1-3-21-13-5-4-10(6-12(13)17(19)20)14(18)16-8-11-7-15-9(2)22-11/h4-7H,3,8H2,1-2H3,(H,16,18)
InChIKeyFVKHJDOJSXEHSP-UHFFFAOYSA-N
XLogP2.69
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.69
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-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78970979
5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 102741554
5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 62159905
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
CID 9391669
2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698151
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
N-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82992841
4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827071
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
4-ethoxy-3-nitro-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35614054
N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 53279519

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide (CID 86836288) is 4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide is CCOc1ccc(C(=O)NCc2cnc(C)s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
The InChIKey is FVKHJDOJSXEHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-3-21-13-5-4-10(6-12(13)17(19)20)14(18)16-8-11-7-15-9(2)22-11/h4-7H,3,8H2,1-2H3,(H,16,18).
What are the key properties of 4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide has a molecular weight of 321.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 86836288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).