3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid

C10H12N4O5S — CID 103153798

IUPAC3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid
SMILESCOC(CNc1nc2sccn2c1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C10H12N4O5S/c1-19-6(4-7(15)16)5-11-8-9(14(17)18)13-2-3-20-10(13)12-8/h2-3,6,11H,4-5H2,1H3,(H,15,16)
InChIKeyGXQIPTLVBDSXEE-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.21
Rot. Bonds7

About 3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid

3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid (PubChem CID 103153798) has the molecular formula C10H12N4O5S and a molecular weight of 300.30 g/mol. Its IUPAC name is 3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid
PubChem CID103153798
Molecular FormulaC10H12N4O5S
Molecular Weight300.30 g/mol
Exact Mass300.05
IUPAC Name3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid
SMILESCOC(CNc1nc2sccn2c1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C10H12N4O5S/c1-19-6(4-7(15)16)5-11-8-9(14(17)18)13-2-3-20-10(13)12-8/h2-3,6,11H,4-5H2,1H3,(H,15,16)
InChIKeyGXQIPTLVBDSXEE-UHFFFAOYSA-N
XLogP1.21
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid (CID 103153798) is 3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid is COC(CNc1nc2sccn2c1[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid?
The InChIKey is GXQIPTLVBDSXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5S/c1-19-6(4-7(15)16)5-11-8-9(14(17)18)13-2-3-20-10(13)12-8/h2-3,6,11H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid?
3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid has a molecular weight of 300.30 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid is sourced from PubChem (CID 103153798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).