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

C14H17N3O4S2 — CID 4207518

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide
SMILESCCSc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1
InChIInChI=1S/C14H17N3O4S2/c1-5-22-14-17-16-13(23-14)15-12(18)8-6-9(19-2)11(21-4)10(7-8)20-3/h6-7H,5H2,1-4H3,(H,15,16,18)
InChIKeyYYDVVEMDYMZIIL-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.93
Rot. Bonds7

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide (PubChem CID 4207518) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide
PubChem CID4207518
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide
SMILESCCSc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1
InChIInChI=1S/C14H17N3O4S2/c1-5-22-14-17-16-13(23-14)15-12(18)8-6-9(19-2)11(21-4)10(7-8)20-3/h6-7H,5H2,1-4H3,(H,15,16,18)
InChIKeyYYDVVEMDYMZIIL-UHFFFAOYSA-N
XLogP2.93
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.93
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide (CID 4207518) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide is CCSc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide?
The InChIKey is YYDVVEMDYMZIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-5-22-14-17-16-13(23-14)15-12(18)8-6-9(19-2)11(21-4)10(7-8)20-3/h6-7H,5H2,1-4H3,(H,15,16,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide has a molecular weight of 355.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4207518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).