3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid

C9H10N4O4S — CID 43471124

IUPAC3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C9H10N4O4S/c1-5(4-6(14)15)10-7-8(13(16)17)12-2-3-18-9(12)11-7/h2-3,5,10H,4H2,1H3,(H,14,15)
InChIKeyCYZHDNPYVFQHMK-UHFFFAOYSA-N
MW270.27 g/mol
LogP1.58
Rot. Bonds5

About 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid

3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid (PubChem CID 43471124) has the molecular formula C9H10N4O4S and a molecular weight of 270.27 g/mol. Its IUPAC name is 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid
PubChem CID43471124
Molecular FormulaC9H10N4O4S
Molecular Weight270.27 g/mol
Exact Mass270.04
IUPAC Name3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C9H10N4O4S/c1-5(4-6(14)15)10-7-8(13(16)17)12-2-3-18-9(12)11-7/h2-3,5,10H,4H2,1H3,(H,14,15)
InChIKeyCYZHDNPYVFQHMK-UHFFFAOYSA-N
XLogP1.58
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid?
The IUPAC name of 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid (CID 43471124) is 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid?
The canonical SMILES for 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid is CC(CC(=O)O)Nc1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid?
The InChIKey is CYZHDNPYVFQHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S/c1-5(4-6(14)15)10-7-8(13(16)17)12-2-3-18-9(12)11-7/h2-3,5,10H,4H2,1H3,(H,14,15).
What are the key properties of 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid?
3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid has a molecular weight of 270.27 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid is sourced from PubChem (CID 43471124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).