3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide

C18H18N4O3S — CID 160844671

IUPAC3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide
SMILESCCc1cc(-c2cccc(N)c2)ns1.NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2S.C7H6N2O3/c1-2-10-7-11(13-14-10)8-4-3-5-9(12)6-8;8-7(10)5-2-1-3-6(4-5)9(11)12/h3-7H,2,12H2,1H3;1-4H,(H2,8,10)
InChIKeySIMHSZGBZJIMQA-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.65
Rot. Bonds4

About 3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide

3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide (PubChem CID 160844671) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide.

Molecular Properties

Compound Name3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide
PubChem CID160844671
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide
SMILESCCc1cc(-c2cccc(N)c2)ns1.NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2S.C7H6N2O3/c1-2-10-7-11(13-14-10)8-4-3-5-9(12)6-8;8-7(10)5-2-1-3-6(4-5)9(11)12/h3-7H,2,12H2,1H3;1-4H,(H2,8,10)
InChIKeySIMHSZGBZJIMQA-UHFFFAOYSA-N
XLogP3.65
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(3-nitrophenyl)-1,3-oxazole;3-nitrobenzamide
CID 158350856
benzamide;3-nitrobenzoic acid
CID 139144379
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide
CID 139198477
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate
CID 23831503
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
1,3-dinitrobenzene;3-methylaniline
CID 158923372
2-(3-nitrophenyl)indolizine-6-carboxamide
CID 59282825
3,5-dinitrobenzamide;hydrochloride
CID 172864761
6-(3-aminophenyl)pyridine-3-carboxamide
CID 174708231
bis[2-(3-nitrophenyl)-4-pyridinyl]methanone
CID 141011336
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide?
The IUPAC name of 3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide (CID 160844671) is 3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide.
What is the SMILES notation for 3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide?
The canonical SMILES for 3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide is CCc1cc(-c2cccc(N)c2)ns1.NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide?
The InChIKey is SIMHSZGBZJIMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S.C7H6N2O3/c1-2-10-7-11(13-14-10)8-4-3-5-9(12)6-8;8-7(10)5-2-1-3-6(4-5)9(11)12/h3-7H,2,12H2,1H3;1-4H,(H2,8,10).
What are the key properties of 3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide?
3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide has a molecular weight of 370.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1,2-thiazol-3-yl)aniline;3-nitrobenzamide is sourced from PubChem (CID 160844671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).