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

C16H11Cl2N3OS2 — CID 4710883

IUPACN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)c1ccccc1
InChIInChI=1S/C16H11Cl2N3OS2/c17-12-7-6-11(13(18)8-12)9-23-16-21-20-15(24-16)19-14(22)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20,22)
InChIKeyRLCLLRMBAIELBT-UHFFFAOYSA-N
MW396.32 g/mol
LogP5.39
Rot. Bonds5

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

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4710883) has the molecular formula C16H11Cl2N3OS2 and a molecular weight of 396.32 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4710883
Molecular FormulaC16H11Cl2N3OS2
Molecular Weight396.32 g/mol
Exact Mass394.97
IUPAC NameN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)c1ccccc1
InChIInChI=1S/C16H11Cl2N3OS2/c17-12-7-6-11(13(18)8-12)9-23-16-21-20-15(24-16)19-14(22)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20,22)
InChIKeyRLCLLRMBAIELBT-UHFFFAOYSA-N
XLogP5.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 55.39
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

4-chloro-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3324338
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
CID 100514658
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44957660
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 3325383
1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 1388441
3-(2,4-dichlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 3325273
3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 3325271
2-(4-chlorophenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324341
3,6-dichloro-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 3305835
2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3310673
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 154574349

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 4710883) is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)c1ccccc1.
What is the InChIKey of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is RLCLLRMBAIELBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3OS2/c17-12-7-6-11(13(18)8-12)9-23-16-21-20-15(24-16)19-14(22)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20,22).
What are the key properties of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 396.32 g/mol, XLogP of 5.39, 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]benzamide is sourced from PubChem (CID 4710883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).