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

C18H14F2N4O3S2 — CID 40833036

IUPAC2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(NC(=O)c2c(F)cccc2F)s1
InChIInChI=1S/C18H14F2N4O3S2/c1-27-13-8-3-2-7-12(13)21-14(25)9-28-18-24-23-17(29-18)22-16(26)15-10(19)5-4-6-11(15)20/h2-8H,9H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyWTOFCTXDNHXSRN-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.81
Rot. Bonds7

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

2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40833036) has the molecular formula C18H14F2N4O3S2 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID40833036
Molecular FormulaC18H14F2N4O3S2
Molecular Weight436.47 g/mol
Exact Mass436.05
IUPAC Name2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(NC(=O)c2c(F)cccc2F)s1
InChIInChI=1S/C18H14F2N4O3S2/c1-27-13-8-3-2-7-12(13)21-14(25)9-28-18-24-23-17(29-18)22-16(26)15-10(19)5-4-6-11(15)20/h2-8H,9H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyWTOFCTXDNHXSRN-UHFFFAOYSA-N
XLogP3.81
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
CID 40833039
2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150288
2,6-difluoro-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833037
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 1327176
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 23734432
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1462660
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 40833654
N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 42448566
N-(2,4-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2611705
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
CID 4150286
2-(3,4-dimethoxyphenyl)-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 23732255
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2661368

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40833036) is 2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1ccccc1NC(=O)CSc1nnc(NC(=O)c2c(F)cccc2F)s1.
What is the InChIKey of 2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WTOFCTXDNHXSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O3S2/c1-27-13-8-3-2-7-12(13)21-14(25)9-28-18-24-23-17(29-18)22-16(26)15-10(19)5-4-6-11(15)20/h2-8H,9H2,1H3,(H,21,25)(H,22,23,26).
What are the key properties of 2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 436.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40833036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).