2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline

C14H14FN3OS — CID 58148571

IUPAC2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline
SMILESNc1ccccc1-c1nnc(C(F)=C2CCOCC2)s1
InChIInChI=1S/C14H14FN3OS/c15-12(9-5-7-19-8-6-9)14-18-17-13(20-14)10-3-1-2-4-11(10)16/h1-4H,5-8,16H2
InChIKeyXHCLCSMMCHLJRS-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.28
Rot. Bonds2

About 2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline

2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline (PubChem CID 58148571) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline.

Molecular Properties

Compound Name2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline
PubChem CID58148571
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline
SMILESNc1ccccc1-c1nnc(C(F)=C2CCOCC2)s1
InChIInChI=1S/C14H14FN3OS/c15-12(9-5-7-19-8-6-9)14-18-17-13(20-14)10-3-1-2-4-11(10)16/h1-4H,5-8,16H2
InChIKeyXHCLCSMMCHLJRS-UHFFFAOYSA-N
XLogP3.28
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline?
The IUPAC name of 2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline (CID 58148571) is 2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline.
What is the SMILES notation for 2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline?
The canonical SMILES for 2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline is Nc1ccccc1-c1nnc(C(F)=C2CCOCC2)s1.
What is the InChIKey of 2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline?
The InChIKey is XHCLCSMMCHLJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c15-12(9-5-7-19-8-6-9)14-18-17-13(20-14)10-3-1-2-4-11(10)16/h1-4H,5-8,16H2.
What are the key properties of 2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline?
2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline has a molecular weight of 291.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[fluoro(oxan-4-ylidene)methyl]-1,3,4-thiadiazol-2-yl]aniline is sourced from PubChem (CID 58148571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).