3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide

C12H11Cl2N3O2S2 — CID 1265676

IUPAC3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
SMILESCCSc1nnc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)s1
InChIInChI=1S/C12H11Cl2N3O2S2/c1-3-20-12-17-16-11(21-12)15-10(18)6-4-7(13)9(19-2)8(14)5-6/h4-5H,3H2,1-2H3,(H,15,16,18)
InChIKeyVTSPZVKDFKNAFC-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.22
Rot. Bonds5

About 3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide

3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide (PubChem CID 1265676) has the molecular formula C12H11Cl2N3O2S2 and a molecular weight of 364.28 g/mol. Its IUPAC name is 3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
PubChem CID1265676
Molecular FormulaC12H11Cl2N3O2S2
Molecular Weight364.28 g/mol
Exact Mass362.97
IUPAC Name3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
SMILESCCSc1nnc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)s1
InChIInChI=1S/C12H11Cl2N3O2S2/c1-3-20-12-17-16-11(21-12)15-10(18)6-4-7(13)9(19-2)8(14)5-6/h4-5H,3H2,1-2H3,(H,15,16,18)
InChIKeyVTSPZVKDFKNAFC-UHFFFAOYSA-N
XLogP4.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide (CID 1265676) is 3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide is CCSc1nnc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)s1.
What is the InChIKey of 3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide?
The InChIKey is VTSPZVKDFKNAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2S2/c1-3-20-12-17-16-11(21-12)15-10(18)6-4-7(13)9(19-2)8(14)5-6/h4-5H,3H2,1-2H3,(H,15,16,18).
What are the key properties of 3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide?
3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide has a molecular weight of 364.28 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide is sourced from PubChem (CID 1265676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).