ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

C20H16N4O6S2 — CID 170910171

IUPACethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)o2)c1
InChIInChI=1S/C20H16N4O6S2/c1-3-29-18(26)13-6-4-5-12(9-13)16-8-7-15(30-16)10-14(11-21)17(25)22-19-23-20(24-31-19)32(2,27)28/h4-10H,3H2,1-2H3,(H,22,23,24,25)/b14-10-
InChIKeyBHVFUXQJNMAQAZ-UVTDQMKNSA-N
MW472.50 g/mol
LogP2.92
Rot. Bonds7

About ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 170910171) has the molecular formula C20H16N4O6S2 and a molecular weight of 472.50 g/mol. Its IUPAC name is ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID170910171
Molecular FormulaC20H16N4O6S2
Molecular Weight472.50 g/mol
Exact Mass472.05
IUPAC Nameethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)o2)c1
InChIInChI=1S/C20H16N4O6S2/c1-3-29-18(26)13-6-4-5-12(9-13)16-8-7-15(30-16)10-14(11-21)17(25)22-19-23-20(24-31-19)32(2,27)28/h4-10H,3H2,1-2H3,(H,22,23,24,25)/b14-10-
InChIKeyBHVFUXQJNMAQAZ-UVTDQMKNSA-N
XLogP2.92
TPSA152.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.92
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'}

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Related Compounds

(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)-3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910482
2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332536
(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917583
ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3134799
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-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170910472
methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 765167
[4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate
CID 171332195
ethyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3757482
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
ethyl 4-[5-[2-cyano-3-[[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3317592

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of 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) is ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)o2)c1.
What is the InChIKey of ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is BHVFUXQJNMAQAZ-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H16N4O6S2/c1-3-29-18(26)13-6-4-5-12(9-13)16-8-7-15(30-16)10-14(11-21)17(25)22-19-23-20(24-31-19)32(2,27)28/h4-10H,3H2,1-2H3,(H,22,23,24,25)/b14-10-.
What are the key properties of ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 472.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 170910171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).