6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole

C16H13N3O2S — CID 11088225

IUPAC6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1c(/C=C2\CCCc3ccccc32)nc2sccn12
InChIInChI=1S/C16H13N3O2S/c20-19(21)15-14(17-16-18(15)8-9-22-16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-2,4,7-10H,3,5-6H2/b12-10+
InChIKeyUYIQDNKKKJJZNI-ZRDIBKRKSA-N
MW311.37 g/mol
LogP4.18
Rot. Bonds2

About 6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole

6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole (PubChem CID 11088225) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole
PubChem CID11088225
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1c(/C=C2\CCCc3ccccc32)nc2sccn12
InChIInChI=1S/C16H13N3O2S/c20-19(21)15-14(17-16-18(15)8-9-22-16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-2,4,7-10H,3,5-6H2/b12-10+
InChIKeyUYIQDNKKKJJZNI-ZRDIBKRKSA-N
XLogP4.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole (CID 11088225) is 6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole is O=[N+]([O-])c1c(/C=C2\CCCc3ccccc32)nc2sccn12.
What is the InChIKey of 6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The InChIKey is UYIQDNKKKJJZNI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-19(21)15-14(17-16-18(15)8-9-22-16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-2,4,7-10H,3,5-6H2/b12-10+.
What are the key properties of 6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole?
6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole has a molecular weight of 311.37 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-5-nitroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 11088225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).