ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate

C13H12FN3O3S3 — CID 3611886

IUPACethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C13H12FN3O3S3/c1-2-20-11(19)15-10(18)7-22-12-16-17(13(21)23-12)9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H,15,18,19)
InChIKeySUMLEYWGLMDOGG-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.17
Rot. Bonds5

About ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate

ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate (PubChem CID 3611886) has the molecular formula C13H12FN3O3S3 and a molecular weight of 373.46 g/mol. Its IUPAC name is ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate
PubChem CID3611886
Molecular FormulaC13H12FN3O3S3
Molecular Weight373.46 g/mol
Exact Mass373.00
IUPAC Nameethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C13H12FN3O3S3/c1-2-20-11(19)15-10(18)7-22-12-16-17(13(21)23-12)9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H,15,18,19)
InChIKeySUMLEYWGLMDOGG-UHFFFAOYSA-N
XLogP3.17
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl [(4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio]acetate
CID 782559
Methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2539716
N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4544757
2-methylsulfanylpropyl N-(4-fluorophenyl)carbamate
CID 137477109
[(2R)-2-methylsulfanylpropyl] N-(4-fluorophenyl)carbamate
CID 137477163
2-[methyl(methylidene)-lambda4-sulfanyl]propyl N-(4-fluorophenyl)carbamate
CID 163893283
2-[(4-Phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 748406
Tert-butyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2493751
N-(2,6-difluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2543427
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 2550918
N-(2,4-difluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3359648
N-butan-2-yl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3379481

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate (CID 3611886) is ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate?
The InChIKey is SUMLEYWGLMDOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S3/c1-2-20-11(19)15-10(18)7-22-12-16-17(13(21)23-12)9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H,15,18,19).
What are the key properties of ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate?
ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate has a molecular weight of 373.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]carbamate is sourced from PubChem (CID 3611886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).