N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide

C17H10Cl2F3N3OS2 — CID 44957660

IUPACN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10Cl2F3N3OS2/c18-12-5-4-10(13(19)7-12)8-27-16-25-24-15(28-16)23-14(26)9-2-1-3-11(6-9)17(20,21)22/h1-7H,8H2,(H,23,24,26)
InChIKeyFGINIQFNPQLDHU-UHFFFAOYSA-N
MW464.32 g/mol
LogP6.41
Rot. Bonds5

About N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 44957660) has the molecular formula C17H10Cl2F3N3OS2 and a molecular weight of 464.32 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID44957660
Molecular FormulaC17H10Cl2F3N3OS2
Molecular Weight464.32 g/mol
Exact Mass462.96
IUPAC NameN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10Cl2F3N3OS2/c18-12-5-4-10(13(19)7-12)8-27-16-25-24-15(28-16)23-14(26)9-2-1-3-11(6-9)17(20,21)22/h1-7H,8H2,(H,23,24,26)
InChIKeyFGINIQFNPQLDHU-UHFFFAOYSA-N
XLogP6.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4710883
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
CID 100514658
4-chloro-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3324338
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 741744
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 8800607
4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957610
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 3325383
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 154574349
1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 1388441
3-bromo-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 5165487
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44956972
3-(2,4-dichlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 3325273

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide (CID 44957660) is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is FGINIQFNPQLDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N3OS2/c18-12-5-4-10(13(19)7-12)8-27-16-25-24-15(28-16)23-14(26)9-2-1-3-11(6-9)17(20,21)22/h1-7H,8H2,(H,23,24,26).
What are the key properties of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 464.32 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44957660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).