2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C16H10FN3OS2 — CID 39198170

IUPAC2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2cccs2)nc2sc(Cc3ccc(F)cc3)nn12
InChIInChI=1S/C16H10FN3OS2/c17-11-5-3-10(4-6-11)8-14-19-20-12(9-21)15(18-16(20)23-14)13-2-1-7-22-13/h1-7,9H,8H2
InChIKeyOAMIYHHWQGBNSM-UHFFFAOYSA-N
MW343.41 g/mol
LogP4.06
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39198170) has the molecular formula C16H10FN3OS2 and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39198170
Molecular FormulaC16H10FN3OS2
Molecular Weight343.41 g/mol
Exact Mass343.02
IUPAC Name2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2cccs2)nc2sc(Cc3ccc(F)cc3)nn12
InChIInChI=1S/C16H10FN3OS2/c17-11-5-3-10(4-6-11)8-14-19-20-12(9-21)15(18-16(20)23-14)13-2-1-7-22-13/h1-7,9H,8H2
InChIKeyOAMIYHHWQGBNSM-UHFFFAOYSA-N
XLogP4.06
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39198170) is 2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is O=Cc1c(-c2cccs2)nc2sc(Cc3ccc(F)cc3)nn12.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is OAMIYHHWQGBNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3OS2/c17-11-5-3-10(4-6-11)8-14-19-20-12(9-21)15(18-16(20)23-14)13-2-1-7-22-13/h1-7,9H,8H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 343.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39198170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).