(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one

C12H12FN3OS2 — CID 2534354

IUPAC(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
SMILESCC(=O)[C@H](C)Sc1nnc(Nc2ccccc2F)s1
InChIInChI=1S/C12H12FN3OS2/c1-7(17)8(2)18-12-16-15-11(19-12)14-10-6-4-3-5-9(10)13/h3-6,8H,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyKSWOIAKQFIKNTB-QMMMGPOBSA-N
MW297.38 g/mol
LogP3.49
Rot. Bonds5

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

(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one (PubChem CID 2534354) has the molecular formula C12H12FN3OS2 and a molecular weight of 297.38 g/mol. Its IUPAC name is (3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
PubChem CID2534354
Molecular FormulaC12H12FN3OS2
Molecular Weight297.38 g/mol
Exact Mass297.04
IUPAC Name(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
SMILESCC(=O)[C@H](C)Sc1nnc(Nc2ccccc2F)s1
InChIInChI=1S/C12H12FN3OS2/c1-7(17)8(2)18-12-16-15-11(19-12)14-10-6-4-3-5-9(10)13/h3-6,8H,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyKSWOIAKQFIKNTB-QMMMGPOBSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2563484
(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 2122094
(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41449566
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41449567
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8011820
(Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one
CID 11865289
(2R)-N-(2-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2617383
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41093132
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4553022
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 3260769
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2105401
3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione
CID 3511764

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The IUPAC name of (3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one (CID 2534354) is (3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one.
What is the SMILES notation for (3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The canonical SMILES for (3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one is CC(=O)[C@H](C)Sc1nnc(Nc2ccccc2F)s1.
What is the InChIKey of (3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The InChIKey is KSWOIAKQFIKNTB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12FN3OS2/c1-7(17)8(2)18-12-16-15-11(19-12)14-10-6-4-3-5-9(10)13/h3-6,8H,1-2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one has a molecular weight of 297.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one is sourced from PubChem (CID 2534354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).