2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide

C13H12N4O4S2 — CID 171332939

IUPAC2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(C)o2)s1
InChIInChI=1S/C13H12N4O4S2/c1-3-23(19,20)13-17-16-12(22-13)15-11(18)9(7-14)6-10-5-4-8(2)21-10/h4-6H,3H2,1-2H3,(H,15,16,18)
InChIKeyNWDAWVLPNXBTQK-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.78
Rot. Bonds5

About 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide

2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 171332939) has the molecular formula C13H12N4O4S2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID171332939
Molecular FormulaC13H12N4O4S2
Molecular Weight352.40 g/mol
Exact Mass352.03
IUPAC Name2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(C)o2)s1
InChIInChI=1S/C13H12N4O4S2/c1-3-23(19,20)13-17-16-12(22-13)15-11(18)9(7-14)6-10-5-4-8(2)21-10/h4-6H,3H2,1-2H3,(H,15,16,18)
InChIKeyNWDAWVLPNXBTQK-UHFFFAOYSA-N
XLogP1.78
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333596
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914452
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914100
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 171332886
(Z)-2-cyano-3-(5-methylfuran-2-yl)-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911856
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912814
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332990
[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 170914636
(Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910483
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide
CID 171332945
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 171332999
2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332989

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide (CID 171332939) is 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide is CCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(C)o2)s1.
What is the InChIKey of 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is NWDAWVLPNXBTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S2/c1-3-23(19,20)13-17-16-12(22-13)15-11(18)9(7-14)6-10-5-4-8(2)21-10/h4-6H,3H2,1-2H3,(H,15,16,18).
What are the key properties of 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide?
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 352.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 171332939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).