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

C21H18N4O3S2 — CID 170915853

IUPAC(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2nc(SC)ns2)ccc1OCc1ccccc1
InChIInChI=1S/C21H18N4O3S2/c1-27-18-11-15(8-9-17(18)28-13-14-6-4-3-5-7-14)10-16(12-22)19(26)23-20-24-21(29-2)25-30-20/h3-11H,13H2,1-2H3,(H,23,24,25,26)/b16-10-
InChIKeyDPZUXIRJGWISCA-YBEGLDIGSA-N
MW438.53 g/mol
LogP4.39
Rot. Bonds8

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

(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170915853) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID170915853
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2nc(SC)ns2)ccc1OCc1ccccc1
InChIInChI=1S/C21H18N4O3S2/c1-27-18-11-15(8-9-17(18)28-13-14-6-4-3-5-7-14)10-16(12-22)19(26)23-20-24-21(29-2)25-30-20/h3-11H,13H2,1-2H3,(H,23,24,25,26)/b16-10-
InChIKeyDPZUXIRJGWISCA-YBEGLDIGSA-N
XLogP4.39
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915907
(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
2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331974
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
(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2493822
(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)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918125
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917166
(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-[3,5-dimethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331916
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170915853) is (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nc(SC)ns2)ccc1OCc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is DPZUXIRJGWISCA-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-27-18-11-15(8-9-17(18)28-13-14-6-4-3-5-7-14)10-16(12-22)19(26)23-20-24-21(29-2)25-30-20/h3-11H,13H2,1-2H3,(H,23,24,25,26)/b16-10-.
What are the key properties of (Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 438.53 g/mol, XLogP of 4.39, 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-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170915853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).