N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide

C20H17N3O3S2 — CID 135517159

IUPACN-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide
SMILESCCOc1cc(/C=C(\C#N)c2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O
InChIInChI=1S/C20H17N3O3S2/c1-3-26-16-10-13(6-7-15(16)25)9-14(11-21)19-23-18(17-5-4-8-27-17)20(28-19)22-12(2)24/h4-10,25H,3H2,1-2H3,(H,22,24)/b14-9+
InChIKeyZITLAWHNEGZRAG-NTEUORMPSA-N
MW411.51 g/mol
LogP5.00
Rot. Bonds6

About N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide

N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide (PubChem CID 135517159) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide
PubChem CID135517159
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC NameN-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide
SMILESCCOc1cc(/C=C(\C#N)c2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O
InChIInChI=1S/C20H17N3O3S2/c1-3-26-16-10-13(6-7-15(16)25)9-14(11-21)19-23-18(17-5-4-8-27-17)20(28-19)22-12(2)24/h4-10,25H,3H2,1-2H3,(H,22,24)/b14-9+
InChIKeyZITLAWHNEGZRAG-NTEUORMPSA-N
XLogP5.00
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide (CID 135517159) is N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide is CCOc1cc(/C=C(\C#N)c2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O.
What is the InChIKey of N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide?
The InChIKey is ZITLAWHNEGZRAG-NTEUORMPSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-3-26-16-10-13(6-7-15(16)25)9-14(11-21)19-23-18(17-5-4-8-27-17)20(28-19)22-12(2)24/h4-10,25H,3H2,1-2H3,(H,22,24)/b14-9+.
What are the key properties of N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide?
N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 135517159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).