3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide

C12H12N4O3S — CID 62198427

IUPAC3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide
SMILESNC(=O)c1ccc(NCCc2nccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O3S/c13-12(17)8-1-2-9(10(7-8)16(18)19)14-4-3-11-15-5-6-20-11/h1-2,5-7,14H,3-4H2,(H2,13,17)
InChIKeyWBHYLWMJONCFLH-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.80
Rot. Bonds6

About 3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide

3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide (PubChem CID 62198427) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide.

Molecular Properties

Compound Name3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide
PubChem CID62198427
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide
SMILESNC(=O)c1ccc(NCCc2nccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O3S/c13-12(17)8-1-2-9(10(7-8)16(18)19)14-4-3-11-15-5-6-20-11/h1-2,5-7,14H,3-4H2,(H2,13,17)
InChIKeyWBHYLWMJONCFLH-UHFFFAOYSA-N
XLogP1.80
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
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

4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 82784103
4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62197617
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzamide
CID 9311170
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
1-[3-nitro-4-[2-(1,3,4-thiadiazol-2-yl)ethylamino]phenyl]ethanone
CID 136574441
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide?
The IUPAC name of 3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide (CID 62198427) is 3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide.
What is the SMILES notation for 3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide?
The canonical SMILES for 3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide is NC(=O)c1ccc(NCCc2nccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide?
The InChIKey is WBHYLWMJONCFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c13-12(17)8-1-2-9(10(7-8)16(18)19)14-4-3-11-15-5-6-20-11/h1-2,5-7,14H,3-4H2,(H2,13,17).
What are the key properties of 3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide?
3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide has a molecular weight of 292.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide is sourced from PubChem (CID 62198427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).