(2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one

C17H13F2N3OS2 — CID 7999860

IUPAC(2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
SMILESC[C@H](Sc1nnc(Nc2ccccc2)s1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H13F2N3OS2/c1-10(15(23)11-7-8-13(18)14(19)9-11)24-17-22-21-16(25-17)20-12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21)/t10-/m0/s1
InChIKeyJSKQXUPROUVGOX-JTQLQIEISA-N
MW377.44 g/mol
LogP4.92
Rot. Bonds6

About (2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one

(2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one (PubChem CID 7999860) has the molecular formula C17H13F2N3OS2 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
PubChem CID7999860
Molecular FormulaC17H13F2N3OS2
Molecular Weight377.44 g/mol
Exact Mass377.05
IUPAC Name(2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
SMILESC[C@H](Sc1nnc(Nc2ccccc2)s1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H13F2N3OS2/c1-10(15(23)11-7-8-13(18)14(19)9-11)24-17-22-21-16(25-17)20-12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21)/t10-/m0/s1
InChIKeyJSKQXUPROUVGOX-JTQLQIEISA-N
XLogP4.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(3,4-difluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7378288
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 7855262
N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 25356426
(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754380
(2S)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754379
(2S)-1-(3,4-difluorophenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 26207377
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2563484
(2R)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 2581560
methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 42971507
(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221361
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-dimethylpropanamide
CID 51209365
(2S)-1-(4-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863575

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of (2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one (CID 7999860) is (2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for (2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one is C[C@H](Sc1nnc(Nc2ccccc2)s1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The InChIKey is JSKQXUPROUVGOX-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13F2N3OS2/c1-10(15(23)11-7-8-13(18)14(19)9-11)24-17-22-21-16(25-17)20-12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
(2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one has a molecular weight of 377.44 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 7999860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).