3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide

C16H11Cl2N3OS — CID 134149695

IUPAC3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)s1)c1cccc(CCl)c1
InChIInChI=1S/C16H11Cl2N3OS/c17-9-10-4-3-5-11(8-10)14(22)19-16-21-20-15(23-16)12-6-1-2-7-13(12)18/h1-8H,9H2,(H,19,21,22)
InChIKeyLJJVZZRSWHEAHS-UHFFFAOYSA-N
MW364.26 g/mol
LogP4.85
Rot. Bonds4

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

3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 134149695) has the molecular formula C16H11Cl2N3OS and a molecular weight of 364.26 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID134149695
Molecular FormulaC16H11Cl2N3OS
Molecular Weight364.26 g/mol
Exact Mass363.00
IUPAC Name3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)s1)c1cccc(CCl)c1
InChIInChI=1S/C16H11Cl2N3OS/c17-9-10-4-3-5-11(8-10)14(22)19-16-21-20-15(23-16)12-6-1-2-7-13(12)18/h1-8H,9H2,(H,19,21,22)
InChIKeyLJJVZZRSWHEAHS-UHFFFAOYSA-N
XLogP4.85
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 821478
N-(5-benzyl-1,3,4-thiadiazol-2-yl)benzamide
CID 816787
2,4-dichloro-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1103113
N-(5-Benzyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 832881
2-chloro-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1284554
2-fluoro-N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3733180
N-[5-(4-Methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 569511
4-fluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 741029
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 1123721
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
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 5157299

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 134149695) is 3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(-c2ccccc2Cl)s1)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LJJVZZRSWHEAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3OS/c17-9-10-4-3-5-11(8-10)14(22)19-16-21-20-15(23-16)12-6-1-2-7-13(12)18/h1-8H,9H2,(H,19,21,22).
What are the key properties of 3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 364.26 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 134149695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).