3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole

C11H13N3O2S — CID 55016268

IUPAC3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole
SMILESCC/C(=C\c1c(C)nc2scc(C)n12)[N+](=O)[O-]
InChIInChI=1S/C11H13N3O2S/c1-4-9(14(15)16)5-10-8(3)12-11-13(10)7(2)6-17-11/h5-6H,4H2,1-3H3/b9-5+
InChIKeyQWYWUIFMUXIHLV-WEVVVXLNSA-N
MW251.31 g/mol
LogP3.04
Rot. Bonds3

About 3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole

3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole (PubChem CID 55016268) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole
PubChem CID55016268
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole
SMILESCC/C(=C\c1c(C)nc2scc(C)n12)[N+](=O)[O-]
InChIInChI=1S/C11H13N3O2S/c1-4-9(14(15)16)5-10-8(3)12-11-13(10)7(2)6-17-11/h5-6H,4H2,1-3H3/b9-5+
InChIKeyQWYWUIFMUXIHLV-WEVVVXLNSA-N
XLogP3.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
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'}

Analyze 3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole (CID 55016268) is 3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole is CC/C(=C\c1c(C)nc2scc(C)n12)[N+](=O)[O-].
What is the InChIKey of 3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole?
The InChIKey is QWYWUIFMUXIHLV-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-4-9(14(15)16)5-10-8(3)12-11-13(10)7(2)6-17-11/h5-6H,4H2,1-3H3/b9-5+.
What are the key properties of 3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole?
3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole has a molecular weight of 251.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5-[(E)-2-nitrobut-1-enyl]imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 55016268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).