2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C17H11F3N4O2S2 — CID 1462669

IUPAC2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)Nc1ccc(F)cc1
InChIInChI=1S/C17H11F3N4O2S2/c18-9-4-6-10(7-5-9)21-13(25)8-27-17-24-23-16(28-17)22-15(26)14-11(19)2-1-3-12(14)20/h1-7H,8H2,(H,21,25)(H,22,23,26)
InChIKeyQMJHBEVDMMYZCP-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.94
Rot. Bonds6

About 2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1462669) has the molecular formula C17H11F3N4O2S2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1462669
Molecular FormulaC17H11F3N4O2S2
Molecular Weight424.43 g/mol
Exact Mass424.03
IUPAC Name2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)Nc1ccc(F)cc1
InChIInChI=1S/C17H11F3N4O2S2/c18-9-4-6-10(7-5-9)21-13(25)8-27-17-24-23-16(28-17)22-15(26)14-11(19)2-1-3-12(14)20/h1-7H,8H2,(H,21,25)(H,22,23,26)
InChIKeyQMJHBEVDMMYZCP-UHFFFAOYSA-N
XLogP3.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.94
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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Related Compounds

Bcr-abl Inhibitor II
CID 3320547
N1-(1,3,4-thiadiazol-2-yl)-2-(benzoylamino)benzamide
CID 2806491
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
N-(5-{[(7-Methyl-4-oxo-1,4-dihydroquinolin-2-YL)methyl]sulfanyl}-1,3,4-thiadiazol-2-YL)butanamide
CID 16030548
4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
CID 1292135
4-methyl-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 1547875
2-benzamido-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 2806956
4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3158274
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3220493
2-fluoro-N-(5-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 3318977
N-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 4347191
2-[[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]thio]methyl]isoindole-1,3-dione
CID 4431967

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 1462669) is 2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)Nc1ccc(F)cc1.
What is the InChIKey of 2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is QMJHBEVDMMYZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2S2/c18-9-4-6-10(7-5-9)21-13(25)8-27-17-24-23-16(28-17)22-15(26)14-11(19)2-1-3-12(14)20/h1-7H,8H2,(H,21,25)(H,22,23,26).
What are the key properties of 2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 424.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1462669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).