N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide

C16H12ClN3OS2 — CID 5157299

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1ccccc1Cl
InChIInChI=1S/C16H12ClN3OS2/c17-13-9-5-4-8-12(13)14(21)18-15-19-20-16(23-15)22-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,21)
InChIKeyGRFQAUITCWORHS-UHFFFAOYSA-N
MW361.88 g/mol
LogP4.74
Rot. Bonds5

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide (PubChem CID 5157299) has the molecular formula C16H12ClN3OS2 and a molecular weight of 361.88 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide
PubChem CID5157299
Molecular FormulaC16H12ClN3OS2
Molecular Weight361.88 g/mol
Exact Mass361.01
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1ccccc1Cl
InChIInChI=1S/C16H12ClN3OS2/c17-13-9-5-4-8-12(13)14(21)18-15-19-20-16(23-15)22-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,21)
InChIKeyGRFQAUITCWORHS-UHFFFAOYSA-N
XLogP4.74
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 54.74
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

Bcr-abl Inhibitor II
CID 3320547
2-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1095851
2,4-dichloro-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1103113
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 871615
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide
CID 3154020
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
N-(5-(4-bromobenzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 1327207
2-chloro-N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 2192320
2-chloro-N-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 2363161
4-chloro-N-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 3320545
N-(5-(4-bromobenzylthio)-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide
CID 3448811

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide (CID 5157299) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide is O=C(Nc1nnc(SCc2ccccc2)s1)c1ccccc1Cl.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide?
The InChIKey is GRFQAUITCWORHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS2/c17-13-9-5-4-8-12(13)14(21)18-15-19-20-16(23-15)22-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,21).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide has a molecular weight of 361.88 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chlorobenzamide is sourced from PubChem (CID 5157299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).