2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C22H19N5O5S2 — CID 171331974

IUPAC2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2nc(SC)ns2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N5O5S2/c1-3-31-19-11-15(10-16(12-23)20(28)24-21-25-22(33-2)26-34-21)6-9-18(19)32-13-14-4-7-17(8-5-14)27(29)30/h4-11H,3,13H2,1-2H3,(H,24,25,26,28)
InChIKeyHUZJKVLRWDAUKJ-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.69
Rot. Bonds10

About 2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171331974) has the molecular formula C22H19N5O5S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID171331974
Molecular FormulaC22H19N5O5S2
Molecular Weight497.56 g/mol
Exact Mass497.08
IUPAC Name2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2nc(SC)ns2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N5O5S2/c1-3-31-19-11-15(10-16(12-23)20(28)24-21-25-22(33-2)26-34-21)6-9-18(19)32-13-14-4-7-17(8-5-14)27(29)30/h4-11H,3,13H2,1-2H3,(H,24,25,26,28)
InChIKeyHUZJKVLRWDAUKJ-UHFFFAOYSA-N
XLogP4.69
TPSA140.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916157
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915853
2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331898
(Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915907
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
CID 6154363
(Z)-2-cyano-3-[3-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916772
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 6275748
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4301425
2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 23860977
[4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate
CID 170917237
[4-[(Z)-2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 170916839

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171331974) is 2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2nc(SC)ns2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is HUZJKVLRWDAUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5S2/c1-3-31-19-11-15(10-16(12-23)20(28)24-21-25-22(33-2)26-34-21)6-9-18(19)32-13-14-4-7-17(8-5-14)27(29)30/h4-11H,3,13H2,1-2H3,(H,24,25,26,28).
What are the key properties of 2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 497.56 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171331974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).