2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C13H10ClF3N4O2S2 — CID 24555011

IUPAC2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)s1
InChIInChI=1S/C13H10ClF3N4O2S2/c1-2-3-24-12-20-19-11(25-12)18-9(22)6-21-5-7(13(15,16)17)4-8(14)10(21)23/h2,4-5H,1,3,6H2,(H,18,19,22)
InChIKeyHBRLYXHSSOTTTR-UHFFFAOYSA-N
MW410.83 g/mol
LogP3.29
Rot. Bonds6

About 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 24555011) has the molecular formula C13H10ClF3N4O2S2 and a molecular weight of 410.83 g/mol. Its IUPAC name is 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID24555011
Molecular FormulaC13H10ClF3N4O2S2
Molecular Weight410.83 g/mol
Exact Mass409.99
IUPAC Name2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)s1
InChIInChI=1S/C13H10ClF3N4O2S2/c1-2-3-24-12-20-19-11(25-12)18-9(22)6-21-5-7(13(15,16)17)4-8(14)10(21)23/h2,4-5H,1,3,6H2,(H,18,19,22)
InChIKeyHBRLYXHSSOTTTR-UHFFFAOYSA-N
XLogP3.29
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4965542
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2445579
2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100764146
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2099437
N-(4-tert-butylphenyl)-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 7183544
N-tert-butyl-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2587466
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5001004
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 24566356
N-(2,1,3-benzothiadiazol-4-yl)-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 7183535
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(2,6-dimethylphenyl)acetamide
CID 2100498

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 24555011) is 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)s1.
What is the InChIKey of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is HBRLYXHSSOTTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2S2/c1-2-3-24-12-20-19-11(25-12)18-9(22)6-21-5-7(13(15,16)17)4-8(14)10(21)23/h2,4-5H,1,3,6H2,(H,18,19,22).
What are the key properties of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 410.83 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 24555011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).