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

C21H20N4O4S3 — CID 170911223

IUPAC(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
SMILESCc1ccc(Sc2ccc(/C=C(/C#N)C(=O)Nc3nc(S(=O)(=O)CC(C)C)ns3)o2)cc1
InChIInChI=1S/C21H20N4O4S3/c1-13(2)12-32(27,28)21-24-20(31-25-21)23-19(26)15(11-22)10-16-6-9-18(29-16)30-17-7-4-14(3)5-8-17/h4-10,13H,12H2,1-3H3,(H,23,24,25,26)/b15-10-
InChIKeyXAUWJTPSOBMXCR-GDNBJRDFSA-N
MW488.62 g/mol
LogP4.57
Rot. Bonds8

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

(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide (PubChem CID 170911223) has the molecular formula C21H20N4O4S3 and a molecular weight of 488.62 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-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-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
PubChem CID170911223
Molecular FormulaC21H20N4O4S3
Molecular Weight488.62 g/mol
Exact Mass488.06
IUPAC Name(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
SMILESCc1ccc(Sc2ccc(/C=C(/C#N)C(=O)Nc3nc(S(=O)(=O)CC(C)C)ns3)o2)cc1
InChIInChI=1S/C21H20N4O4S3/c1-13(2)12-32(27,28)21-24-20(31-25-21)23-19(26)15(11-22)10-16-6-9-18(29-16)30-17-7-4-14(3)5-8-17/h4-10,13H,12H2,1-3H3,(H,23,24,25,26)/b15-10-
InChIKeyXAUWJTPSOBMXCR-GDNBJRDFSA-N
XLogP4.57
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.57
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-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917583
(Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911451
(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170910472
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332321
(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-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
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911926
(Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide
CID 170918916
(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-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170911536
[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 171332308

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-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-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide (CID 170911223) is (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-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-(2-methylpropylsulfonyl)-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-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide is Cc1ccc(Sc2ccc(/C=C(/C#N)C(=O)Nc3nc(S(=O)(=O)CC(C)C)ns3)o2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
The InChIKey is XAUWJTPSOBMXCR-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H20N4O4S3/c1-13(2)12-32(27,28)21-24-20(31-25-21)23-19(26)15(11-22)10-16-6-9-18(29-16)30-17-7-4-14(3)5-8-17/h4-10,13H,12H2,1-3H3,(H,23,24,25,26)/b15-10-.
What are the key properties of (Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide has a molecular weight of 488.62 g/mol, XLogP of 4.57, 8 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-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 170911223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).