N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C17H16N4O4S2 — CID 24891966

IUPACN-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccco2)s1
InChIInChI=1S/C17H16N4O4S2/c1-2-24-12-7-4-3-6-11(12)18-14(22)10-26-17-21-20-16(27-17)19-15(23)13-8-5-9-25-13/h3-9H,2,10H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyZIBNFMCSPYELBP-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.51
Rot. Bonds8

About N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 24891966) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID24891966
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC NameN-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccco2)s1
InChIInChI=1S/C17H16N4O4S2/c1-2-24-12-7-4-3-6-11(12)18-14(22)10-26-17-21-20-16(27-17)19-15(23)13-8-5-9-25-13/h3-9H,2,10H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyZIBNFMCSPYELBP-UHFFFAOYSA-N
XLogP3.51
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 24891966) is N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is CCOc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccco2)s1.
What is the InChIKey of N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is ZIBNFMCSPYELBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-2-24-12-7-4-3-6-11(12)18-14(22)10-26-17-21-20-16(27-17)19-15(23)13-8-5-9-25-13/h3-9H,2,10H2,1H3,(H,18,22)(H,19,20,23).
What are the key properties of N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 24891966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).