N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide

C21H17N3O2S3 — CID 60529543

IUPACN-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
SMILESO=C(NCc1ccco1)c1cccc(CSc2nn(-c3ccccc3)c(=S)s2)c1
InChIInChI=1S/C21H17N3O2S3/c25-19(22-13-18-10-5-11-26-18)16-7-4-6-15(12-16)14-28-20-23-24(21(27)29-20)17-8-2-1-3-9-17/h1-12H,13-14H2,(H,22,25)
InChIKeyAWVBFDXXWKPKIP-UHFFFAOYSA-N
MW439.59 g/mol
LogP5.48
Rot. Bonds7

About N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide

N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 60529543) has the molecular formula C21H17N3O2S3 and a molecular weight of 439.59 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
PubChem CID60529543
Molecular FormulaC21H17N3O2S3
Molecular Weight439.59 g/mol
Exact Mass439.05
IUPAC NameN-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
SMILESO=C(NCc1ccco1)c1cccc(CSc2nn(-c3ccccc3)c(=S)s2)c1
InChIInChI=1S/C21H17N3O2S3/c25-19(22-13-18-10-5-11-26-18)16-7-4-6-15(12-16)14-28-20-23-24(21(27)29-20)17-8-2-1-3-9-17/h1-12H,13-14H2,(H,22,25)
InChIKeyAWVBFDXXWKPKIP-UHFFFAOYSA-N
XLogP5.48
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55882785
N-(furan-2-ylmethyl)-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 47061692
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 60529425
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 55874772
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 55477572
3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 83278312
1-(3-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 8676008
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304
N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-2,5-dimethylthiophene-3-carboxamide
CID 55877532
3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 55874639
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 83278313

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide (CID 60529543) is N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide is O=C(NCc1ccco1)c1cccc(CSc2nn(-c3ccccc3)c(=S)s2)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is AWVBFDXXWKPKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S3/c25-19(22-13-18-10-5-11-26-18)16-7-4-6-15(12-16)14-28-20-23-24(21(27)29-20)17-8-2-1-3-9-17/h1-12H,13-14H2,(H,22,25).
What are the key properties of N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide?
N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 439.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 60529543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).