(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide

C11H11N3O2S2 — CID 903368

IUPAC(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
SMILESCCSc1nnc(NC(=O)/C=C/c2ccco2)s1
InChIInChI=1S/C11H11N3O2S2/c1-2-17-11-14-13-10(18-11)12-9(15)6-5-8-4-3-7-16-8/h3-7H,2H2,1H3,(H,12,13,15)/b6-5+
InChIKeyCTODNEXPZWOWTR-AATRIKPKSA-N
MW281.36 g/mol
LogP2.89
Rot. Bonds5

About (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide

(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide (PubChem CID 903368) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
PubChem CID903368
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC Name(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
SMILESCCSc1nnc(NC(=O)/C=C/c2ccco2)s1
InChIInChI=1S/C11H11N3O2S2/c1-2-17-11-14-13-10(18-11)12-9(15)6-5-8-4-3-7-16-8/h3-7H,2H2,1H3,(H,12,13,15)/b6-5+
InChIKeyCTODNEXPZWOWTR-AATRIKPKSA-N
XLogP2.89
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 17403936
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 4131067
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 4812428
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096
(E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16619923
(E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19212324
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
(E)-N-(5-amino-4-methyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 82342504
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
(E)-3-(2-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211921
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(furan-2-yl)prop-2-enamide
CID 7916610
(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211888

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide (CID 903368) is (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide is CCSc1nnc(NC(=O)/C=C/c2ccco2)s1.
What is the InChIKey of (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide?
The InChIKey is CTODNEXPZWOWTR-AATRIKPKSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c1-2-17-11-14-13-10(18-11)12-9(15)6-5-8-4-3-7-16-8/h3-7H,2H2,1H3,(H,12,13,15)/b6-5+.
What are the key properties of (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide?
(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide has a molecular weight of 281.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 903368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).