2-(5-nitro-1,3-thiazol-2-yl)butanoic acid

C7H8N2O4S — CID 102771983

IUPAC2-(5-nitro-1,3-thiazol-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H8N2O4S/c1-2-4(7(10)11)6-8-3-5(14-6)9(12)13/h3-4H,2H2,1H3,(H,10,11)
InChIKeyZNZQHSWFFNQMQT-UHFFFAOYSA-N
MW216.22 g/mol
LogP1.63
Rot. Bonds4

About 2-(5-nitro-1,3-thiazol-2-yl)butanoic acid

2-(5-nitro-1,3-thiazol-2-yl)butanoic acid (PubChem CID 102771983) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is 2-(5-nitro-1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-nitro-1,3-thiazol-2-yl)butanoic acid
PubChem CID102771983
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name2-(5-nitro-1,3-thiazol-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H8N2O4S/c1-2-4(7(10)11)6-8-3-5(14-6)9(12)13/h3-4H,2H2,1H3,(H,10,11)
InChIKeyZNZQHSWFFNQMQT-UHFFFAOYSA-N
XLogP1.63
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid
CID 102769799
4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid
CID 102769844
2-(5-nitro-1,3-thiazol-2-yl)acetic acid
CID 102771968
(2R)-2-ethyl-N-(5-nitro-1,3-thiazol-2-yl)hexanamide
CID 7260906
3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol
CID 170825704
(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964548
(2R)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964183
2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
CID 104572156
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid
CID 102770092
2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
CID 4634913
2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid
CID 104572111
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 2-(5-nitro-1,3-thiazol-2-yl)butanoic acid (CID 102771983) is 2-(5-nitro-1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 2-(5-nitro-1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 2-(5-nitro-1,3-thiazol-2-yl)butanoic acid is CCC(C(=O)O)c1ncc([N+](=O)[O-])s1.
What is the InChIKey of 2-(5-nitro-1,3-thiazol-2-yl)butanoic acid?
The InChIKey is ZNZQHSWFFNQMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c1-2-4(7(10)11)6-8-3-5(14-6)9(12)13/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 2-(5-nitro-1,3-thiazol-2-yl)butanoic acid?
2-(5-nitro-1,3-thiazol-2-yl)butanoic acid has a molecular weight of 216.22 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 102771983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).