ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C13H13N3O4S2 — CID 17403936

IUPACethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)/C=C/c2ccco2)s1
InChIInChI=1S/C13H13N3O4S2/c1-2-19-11(18)8-21-13-16-15-12(22-13)14-10(17)6-5-9-4-3-7-20-9/h3-7H,2,8H2,1H3,(H,14,15,17)/b6-5+
InChIKeyKWNXRKWSAUJDAT-AATRIKPKSA-N
MW339.40 g/mol
LogP2.44
Rot. Bonds7

About ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 17403936) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID17403936
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC Nameethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)/C=C/c2ccco2)s1
InChIInChI=1S/C13H13N3O4S2/c1-2-19-11(18)8-21-13-16-15-12(22-13)14-10(17)6-5-9-4-3-7-20-9/h3-7H,2,8H2,1H3,(H,14,15,17)/b6-5+
InChIKeyKWNXRKWSAUJDAT-AATRIKPKSA-N
XLogP2.44
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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

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Related Compounds

(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 903368
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 4131067
ethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 46806970
ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 29438376
ethyl 2-[[5-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336738
ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 71962877
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
(E)-N-(5-amino-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 82342504
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 4812428
ethyl 2-[[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 17403936) is ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)/C=C/c2ccco2)s1.
What is the InChIKey of ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is KWNXRKWSAUJDAT-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c1-2-19-11(18)8-21-13-16-15-12(22-13)14-10(17)6-5-9-4-3-7-20-9/h3-7H,2,8H2,1H3,(H,14,15,17)/b6-5+.
What are the key properties of ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 339.40 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 17403936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).