N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide

C17H13ClFN3OS2 — CID 44616120

IUPACN-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
SMILESO=C(Nc1nnc(CSCc2ccc(Cl)cc2)s1)c1cccc(F)c1
InChIInChI=1S/C17H13ClFN3OS2/c18-13-6-4-11(5-7-13)9-24-10-15-21-22-17(25-15)20-16(23)12-2-1-3-14(19)8-12/h1-8H,9-10H2,(H,20,22,23)
InChIKeyGLXDOOZKEJBOJT-UHFFFAOYSA-N
MW393.90 g/mol
LogP5.02
Rot. Bonds6

About N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide

N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide (PubChem CID 44616120) has the molecular formula C17H13ClFN3OS2 and a molecular weight of 393.90 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
PubChem CID44616120
Molecular FormulaC17H13ClFN3OS2
Molecular Weight393.90 g/mol
Exact Mass393.02
IUPAC NameN-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
SMILESO=C(Nc1nnc(CSCc2ccc(Cl)cc2)s1)c1cccc(F)c1
InChIInChI=1S/C17H13ClFN3OS2/c18-13-6-4-11(5-7-13)9-24-10-15-21-22-17(25-15)20-16(23)12-2-1-3-14(19)8-12/h1-8H,9-10H2,(H,20,22,23)
InChIKeyGLXDOOZKEJBOJT-UHFFFAOYSA-N
XLogP5.02
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 7369821
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17319973
N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 82058053
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 769224
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-fluorobenzamide
CID 7747528
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 155943040
3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957743
N-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 23966087
3-benzamido-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1302353
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
butane;3-fluoro-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 169248406
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 108732808

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide (CID 44616120) is N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide is O=C(Nc1nnc(CSCc2ccc(Cl)cc2)s1)c1cccc(F)c1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The InChIKey is GLXDOOZKEJBOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3OS2/c18-13-6-4-11(5-7-13)9-24-10-15-21-22-17(25-15)20-16(23)12-2-1-3-14(19)8-12/h1-8H,9-10H2,(H,20,22,23).
What are the key properties of N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide has a molecular weight of 393.90 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 44616120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).