N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide

C13H13N3O2S3 — CID 7692310

IUPACN-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide
SMILESCCSc1nnc(SCC(=O)NC(=O)c2ccccc2)s1
InChIInChI=1S/C13H13N3O2S3/c1-2-19-12-15-16-13(21-12)20-8-10(17)14-11(18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,17,18)
InChIKeyMZSSVHDUTQUUSD-UHFFFAOYSA-N
MW339.47 g/mol
LogP2.70
Rot. Bonds6

About N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide

N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide (PubChem CID 7692310) has the molecular formula C13H13N3O2S3 and a molecular weight of 339.47 g/mol. Its IUPAC name is N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide.

Molecular Properties

Compound NameN-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide
PubChem CID7692310
Molecular FormulaC13H13N3O2S3
Molecular Weight339.47 g/mol
Exact Mass339.02
IUPAC NameN-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide
SMILESCCSc1nnc(SCC(=O)NC(=O)c2ccccc2)s1
InChIInChI=1S/C13H13N3O2S3/c1-2-19-12-15-16-13(21-12)20-8-10(17)14-11(18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,17,18)
InChIKeyMZSSVHDUTQUUSD-UHFFFAOYSA-N
XLogP2.70
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide
CID 7692277
N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide
CID 7898067
4-methyl-N-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}benzamide
CID 1294565
4-(dimethylsulfamoyl)-N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]benzamide
CID 2578078
N-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]benzenecarboximidic acid
CID 268689
N-(6-(2,4-dioxothiazolidin-3-yl)hexyl)benzamide
CID 76315120
phenyl-N-(2-(1,3-thiazolin-2-ylthio)acetyl)carboxamide
CID 728040
N,N-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)benzamide
CID 78766467
3-Benzoyl-amino rhodanine
CID 139599892
4-fluoro-N'-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 17545546
4-fluoro-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]iminobenzamide
CID 40138984

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide?
The IUPAC name of N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide (CID 7692310) is N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide.
What is the SMILES notation for N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide?
The canonical SMILES for N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide is CCSc1nnc(SCC(=O)NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide?
The InChIKey is MZSSVHDUTQUUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S3/c1-2-19-12-15-16-13(21-12)20-8-10(17)14-11(18)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,17,18).
What are the key properties of N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide?
N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide has a molecular weight of 339.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide is sourced from PubChem (CID 7692310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).