2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide

C12H13N3O2S2 — CID 654230

IUPAC2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCOCCSc1ccccc1C(=O)Nc1nncs1
InChIInChI=1S/C12H13N3O2S2/c1-17-6-7-18-10-5-3-2-4-9(10)11(16)14-12-15-13-8-19-12/h2-5,8H,6-7H2,1H3,(H,14,15,16)
InChIKeyHXTTZPRRADQPJR-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.53
Rot. Bonds6

About 2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide

2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 654230) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide
PubChem CID654230
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCOCCSc1ccccc1C(=O)Nc1nncs1
InChIInChI=1S/C12H13N3O2S2/c1-17-6-7-18-10-5-3-2-4-9(10)11(16)14-12-15-13-8-19-12/h2-5,8H,6-7H2,1H3,(H,14,15,16)
InChIKeyHXTTZPRRADQPJR-UHFFFAOYSA-N
XLogP2.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide (CID 654230) is 2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide is COCCSc1ccccc1C(=O)Nc1nncs1.
What is the InChIKey of 2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is HXTTZPRRADQPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-17-6-7-18-10-5-3-2-4-9(10)11(16)14-12-15-13-8-19-12/h2-5,8H,6-7H2,1H3,(H,14,15,16).
What are the key properties of 2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide?
2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 295.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)-N-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 654230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).