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

C18H16ClN3O2S2 — CID 18864524

IUPACN-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C18H16ClN3O2S2/c1-2-24-15-5-3-4-13(10-15)16(23)20-17-21-22-18(26-17)25-11-12-6-8-14(19)9-7-12/h3-10H,2,11H2,1H3,(H,20,21,23)
InChIKeyGLEPQNFZHGAPOD-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.13
Rot. Bonds7

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

N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide (PubChem CID 18864524) has the molecular formula C18H16ClN3O2S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
PubChem CID18864524
Molecular FormulaC18H16ClN3O2S2
Molecular Weight405.93 g/mol
Exact Mass405.04
IUPAC NameN-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C18H16ClN3O2S2/c1-2-24-15-5-3-4-13(10-15)16(23)20-17-21-22-18(26-17)25-11-12-6-8-14(19)9-7-12/h3-10H,2,11H2,1H3,(H,20,21,23)
InChIKeyGLEPQNFZHGAPOD-UHFFFAOYSA-N
XLogP5.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide
CID 18864525
3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864526
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957743
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44957762
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 3591989
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 44957849
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 42805440
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide
CID 18864546
3-butoxy-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2224724
3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3301002
3,5-dichloro-4-ethoxy-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3323141

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide (CID 18864524) is N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide is CCOc1cccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)c1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide?
The InChIKey is GLEPQNFZHGAPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S2/c1-2-24-15-5-3-4-13(10-15)16(23)20-17-21-22-18(26-17)25-11-12-6-8-14(19)9-7-12/h3-10H,2,11H2,1H3,(H,20,21,23).
What are the key properties of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide?
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide has a molecular weight of 405.93 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide is sourced from PubChem (CID 18864524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).