(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide

C19H19N3O3S — CID 9252323

IUPAC(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1ccc(OCc2csc(C)n2)c(OC)c1
InChIInChI=1S/C19H19N3O3S/c1-4-7-21-19(23)15(10-20)8-14-5-6-17(18(9-14)24-3)25-11-16-12-26-13(2)22-16/h4-6,8-9,12H,1,7,11H2,2-3H3,(H,21,23)/b15-8+
InChIKeyBZOHMMRARCEVSB-OVCLIPMQSA-N
MW369.45 g/mol
LogP3.25
Rot. Bonds8

About (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide

(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide (PubChem CID 9252323) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
PubChem CID9252323
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1ccc(OCc2csc(C)n2)c(OC)c1
InChIInChI=1S/C19H19N3O3S/c1-4-7-21-19(23)15(10-20)8-14-5-6-17(18(9-14)24-3)25-11-16-12-26-13(2)22-16/h4-6,8-9,12H,1,7,11H2,2-3H3,(H,21,23)/b15-8+
InChIKeyBZOHMMRARCEVSB-OVCLIPMQSA-N
XLogP3.25
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-2-cyano-N-cyclopropyl-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 9252344
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 6521725
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2427174
3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 2446566
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 71967234
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide
CID 47241354
(Z)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 19183712
(E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24505458
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate
CID 5059549
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 5056312
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
CID 5059554

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide (CID 9252323) is (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1ccc(OCc2csc(C)n2)c(OC)c1.
What is the InChIKey of (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide?
The InChIKey is BZOHMMRARCEVSB-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-4-7-21-19(23)15(10-20)8-14-5-6-17(18(9-14)24-3)25-11-16-12-26-13(2)22-16/h4-6,8-9,12H,1,7,11H2,2-3H3,(H,21,23)/b15-8+.
What are the key properties of (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide?
(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide has a molecular weight of 369.45 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 9252323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).