2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C17H12F2N4O2S2 — CID 3318977

IUPAC2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1ccccc1F
InChIInChI=1S/C17H12F2N4O2S2/c18-11-6-2-1-5-10(11)15(25)21-16-22-23-17(27-16)26-9-14(24)20-13-8-4-3-7-12(13)19/h1-8H,9H2,(H,20,24)(H,21,22,25)
InChIKeyZKDDYWCKXNXNKU-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.80
Rot. Bonds6

About 2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3318977) has the molecular formula C17H12F2N4O2S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3318977
Molecular FormulaC17H12F2N4O2S2
Molecular Weight406.44 g/mol
Exact Mass406.04
IUPAC Name2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1ccccc1F
InChIInChI=1S/C17H12F2N4O2S2/c18-11-6-2-1-5-10(11)15(25)21-16-22-23-17(27-16)26-9-14(24)20-13-8-4-3-7-12(13)19/h1-8H,9H2,(H,20,24)(H,21,22,25)
InChIKeyZKDDYWCKXNXNKU-UHFFFAOYSA-N
XLogP3.80
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 3318977) is 2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1ccccc1F.
What is the InChIKey of 2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZKDDYWCKXNXNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O2S2/c18-11-6-2-1-5-10(11)15(25)21-16-22-23-17(27-16)26-9-14(24)20-13-8-4-3-7-12(13)19/h1-8H,9H2,(H,20,24)(H,21,22,25).
What are the key properties of 2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 406.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3318977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).