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

C12H12ClN3O2S2 — CID 739407

IUPAC5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide
SMILESCCSc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1
InChIInChI=1S/C12H12ClN3O2S2/c1-3-19-12-16-15-11(20-12)14-10(17)8-6-7(13)4-5-9(8)18-2/h4-6H,3H2,1-2H3,(H,14,15,17)
InChIKeyDQEYRGMRRULUGG-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.56
Rot. Bonds5

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

5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide (PubChem CID 739407) has the molecular formula C12H12ClN3O2S2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide
PubChem CID739407
Molecular FormulaC12H12ClN3O2S2
Molecular Weight329.83 g/mol
Exact Mass329.01
IUPAC Name5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide
SMILESCCSc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1
InChIInChI=1S/C12H12ClN3O2S2/c1-3-19-12-16-15-11(20-12)14-10(17)8-6-7(13)4-5-9(8)18-2/h4-6H,3H2,1-2H3,(H,14,15,17)
InChIKeyDQEYRGMRRULUGG-UHFFFAOYSA-N
XLogP3.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.56
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 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide (CID 739407) is 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide is CCSc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1.
What is the InChIKey of 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide?
The InChIKey is DQEYRGMRRULUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S2/c1-3-19-12-16-15-11(20-12)14-10(17)8-6-7(13)4-5-9(8)18-2/h4-6H,3H2,1-2H3,(H,14,15,17).
What are the key properties of 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide?
5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide has a molecular weight of 329.83 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide is sourced from PubChem (CID 739407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).