3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide

C24H21N3O5S — CID 90961949

IUPAC3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide
SMILESNC(=O)c1cccc(C=Cc2ccc(N3C=C(O)NS3(=O)=O)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C24H21N3O5S/c25-24(29)20-8-4-7-17(13-20)9-10-18-11-12-21(27-15-23(28)26-33(27,30)31)22(14-18)32-16-19-5-2-1-3-6-19/h1-15,26,28H,16H2,(H2,25,29)
InChIKeyOLHMPPRPJHWTPX-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.55
Rot. Bonds7

About 3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide

3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide (PubChem CID 90961949) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide.

Molecular Properties

Compound Name3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide
PubChem CID90961949
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide
SMILESNC(=O)c1cccc(C=Cc2ccc(N3C=C(O)NS3(=O)=O)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C24H21N3O5S/c25-24(29)20-8-4-7-17(13-20)9-10-18-11-12-21(27-15-23(28)26-33(27,30)31)22(14-18)32-16-19-5-2-1-3-6-19/h1-15,26,28H,16H2,(H2,25,29)
InChIKeyOLHMPPRPJHWTPX-UHFFFAOYSA-N
XLogP3.55
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-5-[2-phenylmethoxy-4-(3-phenylprop-1-enyl)phenyl]-2H-1,2,5-thiadiazol-3-ol
CID 90975923
5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91349833
5-[4-(furan-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91178523
methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate
CID 91189340
tert-butyl 3-[3-fluoro-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-5-phenylmethoxyphenyl]prop-2-enoate
CID 90771056
6-[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-4-phenylmethoxyphenyl]hex-5-ynoic acid
CID 91259492
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
CID 91142226
3-[2-(4-phenoxyphenyl)ethenyl]benzamide
CID 59728752
1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone
CID 91381920
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
5-(4-ethenyl-2-phenylmethoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68838161

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide?
The IUPAC name of 3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide (CID 90961949) is 3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide.
What is the SMILES notation for 3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide?
The canonical SMILES for 3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide is NC(=O)c1cccc(C=Cc2ccc(N3C=C(O)NS3(=O)=O)c(OCc3ccccc3)c2)c1.
What is the InChIKey of 3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide?
The InChIKey is OLHMPPRPJHWTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c25-24(29)20-8-4-7-17(13-20)9-10-18-11-12-21(27-15-23(28)26-33(27,30)31)22(14-18)32-16-19-5-2-1-3-6-19/h1-15,26,28H,16H2,(H2,25,29).
What are the key properties of 3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide?
3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide has a molecular weight of 463.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide is sourced from PubChem (CID 90961949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).