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

C17H13ClN4O3S2 — CID 17319936

IUPACN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide
SMILESO=C(Nc1nnc(CSCc2ccccc2)s1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O3S2/c18-12-6-7-13(14(8-12)22(24)25)16(23)19-17-21-20-15(27-17)10-26-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,21,23)
InChIKeyVAZIMJIZHWQWQF-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.79
Rot. Bonds7

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

N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide (PubChem CID 17319936) has the molecular formula C17H13ClN4O3S2 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide
PubChem CID17319936
Molecular FormulaC17H13ClN4O3S2
Molecular Weight420.90 g/mol
Exact Mass420.01
IUPAC NameN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide
SMILESO=C(Nc1nnc(CSCc2ccccc2)s1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O3S2/c18-12-6-7-13(14(8-12)22(24)25)16(23)19-17-21-20-15(27-17)10-26-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,21,23)
InChIKeyVAZIMJIZHWQWQF-UHFFFAOYSA-N
XLogP4.79
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17319926
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17319973
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-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide
CID 17225296
4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203082
2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099815
4-chloro-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
CID 1105902
5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 4654719
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 18203888
N-[2-(2-amino-2-oxoethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 47037281
4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
CID 4162132

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide?
The IUPAC name of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide (CID 17319936) is N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide is O=C(Nc1nnc(CSCc2ccccc2)s1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide?
The InChIKey is VAZIMJIZHWQWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S2/c18-12-6-7-13(14(8-12)22(24)25)16(23)19-17-21-20-15(27-17)10-26-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,21,23).
What are the key properties of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide?
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide has a molecular weight of 420.90 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 17319936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).