(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C18H14N4O4S3 — CID 170917583

IUPAC(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCc1ccc(Sc2ccc(/C=C(/C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)o2)cc1
InChIInChI=1S/C18H14N4O4S3/c1-11-3-6-14(7-4-11)27-15-8-5-13(26-15)9-12(10-19)16(23)20-17-21-18(22-28-17)29(2,24)25/h3-9H,1-2H3,(H,20,21,22,23)/b12-9-
InChIKeyIJBSVEGFQQCEEM-XFXZXTDPSA-N
MW446.54 g/mol
LogP3.54
Rot. Bonds6

About (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170917583) has the molecular formula C18H14N4O4S3 and a molecular weight of 446.54 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID170917583
Molecular FormulaC18H14N4O4S3
Molecular Weight446.54 g/mol
Exact Mass446.02
IUPAC Name(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCc1ccc(Sc2ccc(/C=C(/C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)o2)cc1
InChIInChI=1S/C18H14N4O4S3/c1-11-3-6-14(7-4-11)27-15-8-5-13(26-15)9-12(10-19)16(23)20-17-21-18(22-28-17)29(2,24)25/h3-9H,1-2H3,(H,20,21,22,23)/b12-9-
InChIKeyIJBSVEGFQQCEEM-XFXZXTDPSA-N
XLogP3.54
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-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-benzylsulfanylfuran-2-yl)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910482
(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
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
(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170912000
2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332536
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332321
[2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 171332209
(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170910472
(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918207
(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917077
2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332099

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170917583) is (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is Cc1ccc(Sc2ccc(/C=C(/C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)o2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is IJBSVEGFQQCEEM-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H14N4O4S3/c1-11-3-6-14(7-4-11)27-15-8-5-13(26-15)9-12(10-19)16(23)20-17-21-18(22-28-17)29(2,24)25/h3-9H,1-2H3,(H,20,21,22,23)/b12-9-.
What are the key properties of (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 446.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170917583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).