(E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide

C18H14N4OS2 — CID 170916977

IUPAC(E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide
SMILESCCSc1nsc(NC(=O)/C(C#N)=C/c2cccc3ccccc23)n1
InChIInChI=1S/C18H14N4OS2/c1-2-24-18-21-17(25-22-18)20-16(23)14(11-19)10-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2H2,1H3,(H,20,21,22,23)/b14-10+
InChIKeyJIHYAYGEWUGXFQ-GXDHUFHOSA-N
MW366.47 g/mol
LogP4.35
Rot. Bonds5

About (E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide

(E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide (PubChem CID 170916977) has the molecular formula C18H14N4OS2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide
PubChem CID170916977
Molecular FormulaC18H14N4OS2
Molecular Weight366.47 g/mol
Exact Mass366.06
IUPAC Name(E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide
SMILESCCSc1nsc(NC(=O)/C(C#N)=C/c2cccc3ccccc23)n1
InChIInChI=1S/C18H14N4OS2/c1-2-24-18-21-17(25-22-18)20-16(23)14(11-19)10-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2H2,1H3,(H,20,21,22,23)/b14-10+
InChIKeyJIHYAYGEWUGXFQ-GXDHUFHOSA-N
XLogP4.35
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 170916221
(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide
CID 170915798
(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
2-cyano-3-naphthalen-1-yl-N-phenylprop-2-enamide
CID 685348
(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-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide
CID 170918619
(Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916567
[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
[2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
CID 170915918
2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 171331852
(Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170915979

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide (CID 170916977) is (E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide is CCSc1nsc(NC(=O)/C(C#N)=C/c2cccc3ccccc23)n1.
What is the InChIKey of (E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is JIHYAYGEWUGXFQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H14N4OS2/c1-2-24-18-21-17(25-22-18)20-16(23)14(11-19)10-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2H2,1H3,(H,20,21,22,23)/b14-10+.
What are the key properties of (E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide?
(E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 366.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 170916977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).