N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide

C12H13N3O4S — CID 924644

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC2=NCCS2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S/c1-2-19-10-4-3-8(7-9(10)15(17)18)11(16)14-12-13-5-6-20-12/h3-4,7H,2,5-6H2,1H3,(H,13,14,16)
InChIKeyARWCXAUFLBDKKF-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.83
Rot. Bonds4

About N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide (PubChem CID 924644) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide
PubChem CID924644
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC2=NCCS2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S/c1-2-19-10-4-3-8(7-9(10)15(17)18)11(16)14-12-13-5-6-20-12/h3-4,7H,2,5-6H2,1H3,(H,13,14,16)
InChIKeyARWCXAUFLBDKKF-UHFFFAOYSA-N
XLogP1.83
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.83
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

3-chloro-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxybenzamide
CID 960169
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
CID 9392336
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196430
2-[(4-ethoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2294041
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide
CID 5171483
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
4-ethoxy-3-nitro-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide
CID 9393143
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 86836288

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide (CID 924644) is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NC2=NCCS2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide?
The InChIKey is ARWCXAUFLBDKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-2-19-10-4-3-8(7-9(10)15(17)18)11(16)14-12-13-5-6-20-12/h3-4,7H,2,5-6H2,1H3,(H,13,14,16).
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide has a molecular weight of 295.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 924644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).