2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C13H8F5N3OS2 — CID 24555010

IUPAC2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C13H8F5N3OS2/c1-2-3-23-13-21-20-12(24-13)19-6(22)4-5-7(14)9(16)11(18)10(17)8(5)15/h2H,1,3-4H2,(H,19,20,22)
InChIKeyBFEWKAQKQDKMTD-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.69
Rot. Bonds6

About 2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 24555010) has the molecular formula C13H8F5N3OS2 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID24555010
Molecular FormulaC13H8F5N3OS2
Molecular Weight381.35 g/mol
Exact Mass381.00
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)s1
InChIInChI=1S/C13H8F5N3OS2/c1-2-3-23-13-21-20-12(24-13)19-6(22)4-5-7(14)9(16)11(18)10(17)8(5)15/h2H,1,3-4H2,(H,19,20,22)
InChIKeyBFEWKAQKQDKMTD-UHFFFAOYSA-N
XLogP3.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316
1-(4-fluorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385218
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 16574832
4,4-difluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 167864114
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
cis-(1S,2R)-2-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 41411722
(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8003941
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide
CID 167891853
(2E,4E)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide
CID 18282914
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 2968297
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 51370546
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 24555010) is 2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)s1.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BFEWKAQKQDKMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5N3OS2/c1-2-3-23-13-21-20-12(24-13)19-6(22)4-5-7(14)9(16)11(18)10(17)8(5)15/h2H,1,3-4H2,(H,19,20,22).
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 381.35 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 24555010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).