N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline

C11H11N3O2S2 — CID 80885391

IUPACN-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline
SMILESCCNc1cc(Sc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O2S2/c1-2-12-8-5-9(14(15)16)7-10(6-8)18-11-13-3-4-17-11/h3-7,12H,2H2,1H3
InChIKeyYECLOWQNYFRXTR-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.63
Rot. Bonds5

About N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline

N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline (PubChem CID 80885391) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline
PubChem CID80885391
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC NameN-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline
SMILESCCNc1cc(Sc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O2S2/c1-2-12-8-5-9(14(15)16)7-10(6-8)18-11-13-3-4-17-11/h3-7,12H,2H2,1H3
InChIKeyYECLOWQNYFRXTR-UHFFFAOYSA-N
XLogP3.63
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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

1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80827672
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
2-(4-nitrophenyl)sulfanyl-1,3-thiazole
CID 54190351
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
3-(2-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80885119
methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate
CID 80886168
5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
CID 80807040
3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline
CID 80883824
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
CID 80890381
1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80807047
1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80828286
1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80828818

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline?
The IUPAC name of N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline (CID 80885391) is N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline.
What is the SMILES notation for N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline?
The canonical SMILES for N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline is CCNc1cc(Sc2nccs2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline?
The InChIKey is YECLOWQNYFRXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c1-2-12-8-5-9(14(15)16)7-10(6-8)18-11-13-3-4-17-11/h3-7,12H,2H2,1H3.
What are the key properties of N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline?
N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline has a molecular weight of 281.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 80885391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).