N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide

C17H13ClN4O4S2 — CID 2548117

IUPACN-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H13ClN4O4S2/c18-12-7-5-11(6-8-12)10-27-17-21-20-16(28-17)19-15(23)9-26-14-4-2-1-3-13(14)22(24)25/h1-8H,9-10H2,(H,19,20,23)
InChIKeyGTWIOSUIAADIRL-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.41
Rot. Bonds8

About N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide

N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide (PubChem CID 2548117) has the molecular formula C17H13ClN4O4S2 and a molecular weight of 436.90 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide
PubChem CID2548117
Molecular FormulaC17H13ClN4O4S2
Molecular Weight436.90 g/mol
Exact Mass436.01
IUPAC NameN-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H13ClN4O4S2/c18-12-7-5-11(6-8-12)10-27-17-21-20-16(28-17)19-15(23)9-26-14-4-2-1-3-13(14)22(24)25/h1-8H,9-10H2,(H,19,20,23)
InChIKeyGTWIOSUIAADIRL-UHFFFAOYSA-N
XLogP4.41
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531
2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 8912753
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide
CID 2124311
2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 5020803
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864522
N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
3-acetamido-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2090375
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide
CID 2546469
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832360
N-(4-methyl-1,3-thiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 2088036

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide (CID 2548117) is N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1nnc(SCc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is GTWIOSUIAADIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4S2/c18-12-7-5-11(6-8-12)10-27-17-21-20-16(28-17)19-15(23)9-26-14-4-2-1-3-13(14)22(24)25/h1-8H,9-10H2,(H,19,20,23).
What are the key properties of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide?
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 436.90 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 2548117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).