4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid

C11H17N3O4S — CID 102769844

IUPAC4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid
SMILESCCC(CCNc1ncc([N+](=O)[O-])s1)CCC(=O)O
InChIInChI=1S/C11H17N3O4S/c1-2-8(3-4-10(15)16)5-6-12-11-13-7-9(19-11)14(17)18/h7-8H,2-6H2,1H3,(H,12,13)(H,15,16)
InChIKeyRRQXAGBFRLCANY-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.74
Rot. Bonds9

About 4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid

4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid (PubChem CID 102769844) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid.

Molecular Properties

Compound Name4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid
PubChem CID102769844
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid
SMILESCCC(CCNc1ncc([N+](=O)[O-])s1)CCC(=O)O
InChIInChI=1S/C11H17N3O4S/c1-2-8(3-4-10(15)16)5-6-12-11-13-7-9(19-11)14(17)18/h7-8H,2-6H2,1H3,(H,12,13)(H,15,16)
InChIKeyRRQXAGBFRLCANY-UHFFFAOYSA-N
XLogP2.74
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.74
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

N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
CID 102770556
N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 102771295
3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
CID 102770428
4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid
CID 115551089
N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 102770364
N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770820
(2R)-2-ethyl-N-(5-nitro-1,3-thiazol-2-yl)hexanamide
CID 7260906
4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid
CID 66095105
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
tert-butyl N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 102771164
N-(2-methoxyethyl)-3-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
CID 102771025
1-[[(5-nitro-1,3-thiazol-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 102769964

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid?
The IUPAC name of 4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid (CID 102769844) is 4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid.
What is the SMILES notation for 4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid?
The canonical SMILES for 4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid is CCC(CCNc1ncc([N+](=O)[O-])s1)CCC(=O)O.
What is the InChIKey of 4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid?
The InChIKey is RRQXAGBFRLCANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-2-8(3-4-10(15)16)5-6-12-11-13-7-9(19-11)14(17)18/h7-8H,2-6H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid?
4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid has a molecular weight of 287.34 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid is sourced from PubChem (CID 102769844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).