ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C20H20N4O5S2 — CID 55336738

IUPACethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)s1
InChIInChI=1S/C20H20N4O5S2/c1-2-28-16(25)12-30-20-24-23-19(31-20)22-17(26)14(11-13-7-4-3-5-8-13)21-18(27)15-9-6-10-29-15/h3-10,14H,2,11-12H2,1H3,(H,21,27)(H,22,23,26)
InChIKeyXIXBIPYZYWJITK-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.77
Rot. Bonds10

About ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 55336738) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID55336738
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Nameethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)s1
InChIInChI=1S/C20H20N4O5S2/c1-2-28-16(25)12-30-20-24-23-19(31-20)22-17(26)14(11-13-7-4-3-5-8-13)21-18(27)15-9-6-10-29-15/h3-10,14H,2,11-12H2,1H3,(H,21,27)(H,22,23,26)
InChIKeyXIXBIPYZYWJITK-UHFFFAOYSA-N
XLogP2.77
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[5-(2-phenylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993505
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 17403936
ethyl 2-[[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264963
ethyl 2-[[5-[[(2R)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264987
N-[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 2207439
N-[1-[(2-amino-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 119629009
N-[(2S)-1-oxo-3-phenyl-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]furan-2-carboxamide
CID 41097129
ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336813
ethyl 2-[[5-[(3-phenylmethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770449
ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 55336738) is ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)s1.
What is the InChIKey of ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is XIXBIPYZYWJITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-2-28-16(25)12-30-20-24-23-19(31-20)22-17(26)14(11-13-7-4-3-5-8-13)21-18(27)15-9-6-10-29-15/h3-10,14H,2,11-12H2,1H3,(H,21,27)(H,22,23,26).
What are the key properties of ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 460.54 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 55336738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).