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

C16H12N4O3S3 — CID 170918915

IUPAC(Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCSc1nsc(NC(=O)/C(C#N)=C\c2ccc(SCc3ccco3)o2)n1
InChIInChI=1S/C16H12N4O3S3/c1-24-16-19-15(26-20-16)18-14(21)10(8-17)7-11-4-5-13(23-11)25-9-12-3-2-6-22-12/h2-7H,9H2,1H3,(H,18,19,20,21)/b10-7-
InChIKeyMLGCADKVYZHXQQ-YFHOEESVSA-N
MW404.50 g/mol
LogP4.28
Rot. Bonds7

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

(Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170918915) has the molecular formula C16H12N4O3S3 and a molecular weight of 404.50 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID170918915
Molecular FormulaC16H12N4O3S3
Molecular Weight404.50 g/mol
Exact Mass404.01
IUPAC Name(Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCSc1nsc(NC(=O)/C(C#N)=C\c2ccc(SCc3ccco3)o2)n1
InChIInChI=1S/C16H12N4O3S3/c1-24-16-19-15(26-20-16)18-14(21)10(8-17)7-11-4-5-13(23-11)25-9-12-3-2-6-22-12/h2-7H,9H2,1H3,(H,18,19,20,21)/b10-7-
InChIKeyMLGCADKVYZHXQQ-YFHOEESVSA-N
XLogP4.28
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.28
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

2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171333528
(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide
CID 170918619
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide
CID 171333578
(Z)-3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910482
methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 171331777
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918391
(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-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916158
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916278
(E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide
CID 46257307
(Z)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916902
(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916976

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170918915) is (Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CSc1nsc(NC(=O)/C(C#N)=C\c2ccc(SCc3ccco3)o2)n1.
What is the InChIKey of (Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is MLGCADKVYZHXQQ-YFHOEESVSA-N. The full InChI is InChI=1S/C16H12N4O3S3/c1-24-16-19-15(26-20-16)18-14(21)10(8-17)7-11-4-5-13(23-11)25-9-12-3-2-6-22-12/h2-7H,9H2,1H3,(H,18,19,20,21)/b10-7-.
What are the key properties of (Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
(Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 404.50 g/mol, XLogP of 4.28, 7 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-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170918915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).