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

C11H9ClFN3OS — CID 3556907

IUPAC1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H9ClFN3OS/c1-6(17)4-10-15-11(18-16-10)14-7-2-3-9(13)8(12)5-7/h2-3,5H,4H2,1H3,(H,14,15,16)
InChIKeyPVTOEOLJKUYXHZ-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.21
Rot. Bonds4

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

1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 3556907) has the molecular formula C11H9ClFN3OS and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID3556907
Molecular FormulaC11H9ClFN3OS
Molecular Weight285.73 g/mol
Exact Mass285.01
IUPAC Name1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H9ClFN3OS/c1-6(17)4-10-15-11(18-16-10)14-7-2-3-9(13)8(12)5-7/h2-3,5H,4H2,1H3,(H,14,15,16)
InChIKeyPVTOEOLJKUYXHZ-UHFFFAOYSA-N
XLogP3.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 3556907) is 1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is CC(=O)Cc1nsc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is PVTOEOLJKUYXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3OS/c1-6(17)4-10-15-11(18-16-10)14-7-2-3-9(13)8(12)5-7/h2-3,5H,4H2,1H3,(H,14,15,16).
What are the key properties of 1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 285.73 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 3556907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).