(Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one

C13H12FN3O2S2 — CID 11865289

IUPAC(Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C(Sc1nnc(Nc2ccccc2F)s1)=C(\C)O
InChIInChI=1S/C13H12FN3O2S2/c1-7(18)11(8(2)19)20-13-17-16-12(21-13)15-10-6-4-3-5-9(10)14/h3-6,18H,1-2H3,(H,15,16)/b11-7-
InChIKeyQMETYRWGUCMYQB-XFFZJAGNSA-N
MW325.39 g/mol
LogP3.89
Rot. Bonds5

About (Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one

(Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one (PubChem CID 11865289) has the molecular formula C13H12FN3O2S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is (Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one
PubChem CID11865289
Molecular FormulaC13H12FN3O2S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Name(Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C(Sc1nnc(Nc2ccccc2F)s1)=C(\C)O
InChIInChI=1S/C13H12FN3O2S2/c1-7(18)11(8(2)19)20-13-17-16-12(21-13)15-10-6-4-3-5-9(10)14/h3-6,18H,1-2H3,(H,15,16)/b11-7-
InChIKeyQMETYRWGUCMYQB-XFFZJAGNSA-N
XLogP3.89
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one with MolForge

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Related Compounds

(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2534354
methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2083644
N-carbamoyl-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5223377
(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 2122094
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylpropyl)acetamide
CID 16532397
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2563484
N,N-bis[(2S)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41354023
N,N-bis[(2R)-butan-2-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41354031
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 5174769
N-[4-(diethylamino)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3888301
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2339454
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3322194

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one (CID 11865289) is (Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one is CC(=O)/C(Sc1nnc(Nc2ccccc2F)s1)=C(\C)O.
What is the InChIKey of (Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one?
The InChIKey is QMETYRWGUCMYQB-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H12FN3O2S2/c1-7(18)11(8(2)19)20-13-17-16-12(21-13)15-10-6-4-3-5-9(10)14/h3-6,18H,1-2H3,(H,15,16)/b11-7-.
What are the key properties of (Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one?
(Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one has a molecular weight of 325.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 11865289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).