N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide

C17H13Cl2N3OS2 — CID 17319973

IUPACN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
SMILESO=C(Nc1nnc(CSCc2ccccc2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3OS2/c18-13-7-6-12(8-14(13)19)16(23)20-17-22-21-15(25-17)10-24-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,22,23)
InChIKeyGQDMWACWAIGQMA-UHFFFAOYSA-N
MW410.35 g/mol
LogP5.53
Rot. Bonds6

About N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide

N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide (PubChem CID 17319973) has the molecular formula C17H13Cl2N3OS2 and a molecular weight of 410.35 g/mol. Its IUPAC name is N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
PubChem CID17319973
Molecular FormulaC17H13Cl2N3OS2
Molecular Weight410.35 g/mol
Exact Mass408.99
IUPAC NameN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
SMILESO=C(Nc1nnc(CSCc2ccccc2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3OS2/c18-13-7-6-12(8-14(13)19)16(23)20-17-22-21-15(25-17)10-24-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,22,23)
InChIKeyGQDMWACWAIGQMA-UHFFFAOYSA-N
XLogP5.53
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 55.53
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-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 44616120
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide
CID 38903577
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 17321447
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide
CID 17319936
N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154643
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dichlorobenzamide
CID 30581878
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17193233
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide
CID 17225296
3,4-dichloro-N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 5289843
3,4-dichloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077804
3,4-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3884704

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide?
The IUPAC name of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide (CID 17319973) is N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide is O=C(Nc1nnc(CSCc2ccccc2)s1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide?
The InChIKey is GQDMWACWAIGQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3OS2/c18-13-7-6-12(8-14(13)19)16(23)20-17-22-21-15(25-17)10-24-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,22,23).
What are the key properties of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide?
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide has a molecular weight of 410.35 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide is sourced from PubChem (CID 17319973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).