1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one

C11H10FN3OS — CID 4224809

IUPAC1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C11H10FN3OS/c1-7(16)6-10-14-11(17-15-10)13-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyVXMGHOXIMHFUGU-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.55
Rot. Bonds4

About 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one

1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 4224809) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID4224809
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C11H10FN3OS/c1-7(16)6-10-14-11(17-15-10)13-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyVXMGHOXIMHFUGU-UHFFFAOYSA-N
XLogP2.55
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 4224809) is 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is CC(=O)Cc1nsc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is VXMGHOXIMHFUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c1-7(16)6-10-14-11(17-15-10)13-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,13,14,15).
What are the key properties of 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 251.29 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 4224809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).