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

C17H14N4O3S3 — CID 170918619

IUPAC(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide
SMILESCCSc1nsc(NC(=O)/C(C#N)=C\c2ccc(SCc3ccco3)o2)n1
InChIInChI=1S/C17H14N4O3S3/c1-2-25-17-20-16(27-21-17)19-15(22)11(9-18)8-12-5-6-14(24-12)26-10-13-4-3-7-23-13/h3-8H,2,10H2,1H3,(H,19,20,21,22)/b11-8-
InChIKeyKNSRLECLRIGEPP-FLIBITNWSA-N
MW418.53 g/mol
LogP4.67
Rot. Bonds8

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

(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide (PubChem CID 170918619) has the molecular formula C17H14N4O3S3 and a molecular weight of 418.53 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide
PubChem CID170918619
Molecular FormulaC17H14N4O3S3
Molecular Weight418.53 g/mol
Exact Mass418.02
IUPAC Name(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide
SMILESCCSc1nsc(NC(=O)/C(C#N)=C\c2ccc(SCc3ccco3)o2)n1
InChIInChI=1S/C17H14N4O3S3/c1-2-25-17-20-16(27-21-17)19-15(22)11(9-18)8-12-5-6-14(24-12)26-10-13-4-3-7-23-13/h3-8H,2,10H2,1H3,(H,19,20,21,22)/b11-8-
InChIKeyKNSRLECLRIGEPP-FLIBITNWSA-N
XLogP4.67
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.67
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'}

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

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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-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918915
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-(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
(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 170916221
[2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 171331844
(Z)-3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910482
(E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide
CID 170916977
(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)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide
CID 170915798
(E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide
CID 46257307

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (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) is (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide is CCSc1nsc(NC(=O)/C(C#N)=C\c2ccc(SCc3ccco3)o2)n1.
What is the InChIKey of (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide?
The InChIKey is KNSRLECLRIGEPP-FLIBITNWSA-N. The full InChI is InChI=1S/C17H14N4O3S3/c1-2-25-17-20-16(27-21-17)19-15(22)11(9-18)8-12-5-6-14(24-12)26-10-13-4-3-7-23-13/h3-8H,2,10H2,1H3,(H,19,20,21,22)/b11-8-.
What are the key properties of (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide?
(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide has a molecular weight of 418.53 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 170918619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).