(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

C18H13N5O6S2 — CID 170910472

IUPAC(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIInChI=1S/C18H13N5O6S2/c1-2-31(27,28)18-21-17(30-22-18)20-16(24)12(10-19)9-14-7-8-15(29-14)11-3-5-13(6-4-11)23(25)26/h3-9H,2H2,1H3,(H,20,21,22,24)/b12-9-
InChIKeyDWIMDGVGVRIRRK-XFXZXTDPSA-N
MW459.47 g/mol
LogP3.05
Rot. Bonds7

About (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 170910472) has the molecular formula C18H13N5O6S2 and a molecular weight of 459.47 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID170910472
Molecular FormulaC18H13N5O6S2
Molecular Weight459.47 g/mol
Exact Mass459.03
IUPAC Name(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIInChI=1S/C18H13N5O6S2/c1-2-31(27,28)18-21-17(30-22-18)20-16(24)12(10-19)9-14-7-8-15(29-14)11-3-5-13(6-4-11)23(25)26/h3-9H,2H2,1H3,(H,20,21,22,24)/b12-9-
InChIKeyDWIMDGVGVRIRRK-XFXZXTDPSA-N
XLogP3.05
TPSA169.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332321
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914452
2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332536
(Z)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916986
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914100
(Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170912563
ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 170910171
(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 7515934
(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911223
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916278
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916158
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (CID 170910472) is (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is CCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1.
What is the InChIKey of (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is DWIMDGVGVRIRRK-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H13N5O6S2/c1-2-31(27,28)18-21-17(30-22-18)20-16(24)12(10-19)9-14-7-8-15(29-14)11-3-5-13(6-4-11)23(25)26/h3-9H,2H2,1H3,(H,20,21,22,24)/b12-9-.
What are the key properties of (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 459.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 170910472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).