(Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C17H16N4O3S2 — CID 170915907

IUPAC(Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESC=CCOc1ccc(/C=C(/C#N)C(=O)Nc2nc(SC)ns2)cc1OC
InChIInChI=1S/C17H16N4O3S2/c1-4-7-24-13-6-5-11(9-14(13)23-2)8-12(10-18)15(22)19-16-20-17(25-3)21-26-16/h4-6,8-9H,1,7H2,2-3H3,(H,19,20,21,22)/b12-8-
InChIKeyMTPMDGNYJBMCQI-WQLSENKSSA-N
MW388.47 g/mol
LogP3.38
Rot. Bonds8

About (Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

(Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170915907) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID170915907
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name(Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESC=CCOc1ccc(/C=C(/C#N)C(=O)Nc2nc(SC)ns2)cc1OC
InChIInChI=1S/C17H16N4O3S2/c1-4-7-24-13-6-5-11(9-14(13)23-2)8-12(10-18)15(22)19-16-20-17(25-3)21-26-16/h4-6,8-9H,1,7H2,2-3H3,(H,19,20,21,22)/b12-8-
InChIKeyMTPMDGNYJBMCQI-WQLSENKSSA-N
XLogP3.38
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915853
(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
[4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate
CID 170917237
(Z)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916902
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
2-cyano-3-[3,5-dimethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331916
2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331974
(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917156
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26475961
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 8001928
(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-[4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916701

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170915907) is (Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is C=CCOc1ccc(/C=C(/C#N)C(=O)Nc2nc(SC)ns2)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is MTPMDGNYJBMCQI-WQLSENKSSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-4-7-24-13-6-5-11(9-14(13)23-2)8-12(10-18)15(22)19-16-20-17(25-3)21-26-16/h4-6,8-9H,1,7H2,2-3H3,(H,19,20,21,22)/b12-8-.
What are the key properties of (Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
(Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 388.47 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170915907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).