2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide

C25H19N3O4S — CID 18824010

IUPAC2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(/C=C(\C#N)c2nc(-c3ccco3)cs2)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C25H19N3O4S/c1-30-23-13-17(9-10-22(23)32-15-24(29)27-19-6-3-2-4-7-19)12-18(14-26)25-28-20(16-33-25)21-8-5-11-31-21/h2-13,16H,15H2,1H3,(H,27,29)/b18-12+
InChIKeyYMLZHHBIPXVHKX-LDADJPATSA-N
MW457.51 g/mol
LogP5.49
Rot. Bonds8

About 2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 18824010) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide
PubChem CID18824010
Molecular FormulaC25H19N3O4S
Molecular Weight457.51 g/mol
Exact Mass457.11
IUPAC Name2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(/C=C(\C#N)c2nc(-c3ccco3)cs2)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C25H19N3O4S/c1-30-23-13-17(9-10-22(23)32-15-24(29)27-19-6-3-2-4-7-19)12-18(14-26)25-28-20(16-33-25)21-8-5-11-31-21/h2-13,16H,15H2,1H3,(H,27,29)/b18-12+
InChIKeyYMLZHHBIPXVHKX-LDADJPATSA-N
XLogP5.49
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 6197342
2-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 3822178
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3142322
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile
CID 3734347
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6172603
3-[3,4-bis(phenylmethoxy)phenyl]-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3805983
3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 4710809
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3671106
2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 135782573
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 4053706
3-(4-methoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3469944

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 18824010) is 2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=C(\C#N)c2nc(-c3ccco3)cs2)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is YMLZHHBIPXVHKX-LDADJPATSA-N. The full InChI is InChI=1S/C25H19N3O4S/c1-30-23-13-17(9-10-22(23)32-15-24(29)27-19-6-3-2-4-7-19)12-18(14-26)25-28-20(16-33-25)21-8-5-11-31-21/h2-13,16H,15H2,1H3,(H,27,29)/b18-12+.
What are the key properties of 2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide?
2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 457.51 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]ethenyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 18824010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).