5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

C24H22N2O6S2 — CID 174578859

IUPAC5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESO=CC1CN(c2ccc(/C=C/S(=O)(=O)c3ccccc3)cc2OCc2ccccc2)S(=O)(=O)N1
InChIInChI=1S/C24H22N2O6S2/c27-17-21-16-26(34(30,31)25-21)23-12-11-19(13-14-33(28,29)22-9-5-2-6-10-22)15-24(23)32-18-20-7-3-1-4-8-20/h1-15,17,21,25H,16,18H2/b14-13+
InChIKeyIJDDVVFUSJOUSR-BUHFOSPRSA-N
MW498.58 g/mol
LogP2.93
Rot. Bonds8

About 5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (PubChem CID 174578859) has the molecular formula C24H22N2O6S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is 5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
PubChem CID174578859
Molecular FormulaC24H22N2O6S2
Molecular Weight498.58 g/mol
Exact Mass498.09
IUPAC Name5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESO=CC1CN(c2ccc(/C=C/S(=O)(=O)c3ccccc3)cc2OCc2ccccc2)S(=O)(=O)N1
InChIInChI=1S/C24H22N2O6S2/c27-17-21-16-26(34(30,31)25-21)23-12-11-19(13-14-33(28,29)22-9-5-2-6-10-22)15-24(23)32-18-20-7-3-1-4-8-20/h1-15,17,21,25H,16,18H2/b14-13+
InChIKeyIJDDVVFUSJOUSR-BUHFOSPRSA-N
XLogP2.93
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The IUPAC name of 5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (CID 174578859) is 5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.
What is the SMILES notation for 5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The canonical SMILES for 5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is O=CC1CN(c2ccc(/C=C/S(=O)(=O)c3ccccc3)cc2OCc2ccccc2)S(=O)(=O)N1.
What is the InChIKey of 5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The InChIKey is IJDDVVFUSJOUSR-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H22N2O6S2/c27-17-21-16-26(34(30,31)25-21)23-12-11-19(13-14-33(28,29)22-9-5-2-6-10-22)15-24(23)32-18-20-7-3-1-4-8-20/h1-15,17,21,25H,16,18H2/b14-13+.
What are the key properties of 5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde has a molecular weight of 498.58 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is sourced from PubChem (CID 174578859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).