N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C16H10F3N3OS3 — CID 4544757

IUPACN-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)Nc1cc(F)ccc1F
InChIInChI=1S/C16H10F3N3OS3/c17-9-1-4-11(5-2-9)22-16(24)26-15(21-22)25-8-14(23)20-13-7-10(18)3-6-12(13)19/h1-7H,8H2,(H,20,23)
InChIKeyPMYGUJOLZOOUOL-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.81
Rot. Bonds5

About N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4544757) has the molecular formula C16H10F3N3OS3 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID4544757
Molecular FormulaC16H10F3N3OS3
Molecular Weight413.47 g/mol
Exact Mass412.99
IUPAC NameN-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)Nc1cc(F)ccc1F
InChIInChI=1S/C16H10F3N3OS3/c17-9-1-4-11(5-2-9)22-16(24)26-15(21-22)25-8-14(23)20-13-7-10(18)3-6-12(13)19/h1-7H,8H2,(H,20,23)
InChIKeyPMYGUJOLZOOUOL-UHFFFAOYSA-N
XLogP4.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 670655
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(3-fluorophenyl)acetamide
CID 861423
4-amino-3-(2-fluorophenyl)-N-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 4693323
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 8632260
2-(4,5-Dihydro-thiazol-2-ylsulfanyl)-N-(2-fluoro-phenyl)-acetamide
CID 644787
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 861422
N-(2,4-Difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 594825
N-(2-fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 844138
N-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 752196
3-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-N-(2-fluorophenyl)propanamide
CID 1744847
Cambridge id 6049937
CID 1797444
N-cyclopropyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2456859

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 4544757) is N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)Nc1cc(F)ccc1F.
What is the InChIKey of N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is PMYGUJOLZOOUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3OS3/c17-9-1-4-11(5-2-9)22-16(24)26-15(21-22)25-8-14(23)20-13-7-10(18)3-6-12(13)19/h1-7H,8H2,(H,20,23).
What are the key properties of N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 413.47 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4544757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).