2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide

C20H18N2O3S2 — CID 44821100

IUPAC2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide
SMILESO=C(COc1ccccc1/C=C1/SC(=S)NC1=O)NCCc1ccccc1
InChIInChI=1S/C20H18N2O3S2/c23-18(21-11-10-14-6-2-1-3-7-14)13-25-16-9-5-4-8-15(16)12-17-19(24)22-20(26)27-17/h1-9,12H,10-11,13H2,(H,21,23)(H,22,24,26)/b17-12+
InChIKeyOGIAAYOBEAQJDZ-SFQUDFHCSA-N
MW398.51 g/mol
LogP2.91
Rot. Bonds7

About 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide

2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 44821100) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide
PubChem CID44821100
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide
SMILESO=C(COc1ccccc1/C=C1/SC(=S)NC1=O)NCCc1ccccc1
InChIInChI=1S/C20H18N2O3S2/c23-18(21-11-10-14-6-2-1-3-7-14)13-25-16-9-5-4-8-15(16)12-17-19(24)22-20(26)27-17/h1-9,12H,10-11,13H2,(H,21,23)(H,22,24,26)/b17-12+
InChIKeyOGIAAYOBEAQJDZ-SFQUDFHCSA-N
XLogP2.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide (CID 44821100) is 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide is O=C(COc1ccccc1/C=C1/SC(=S)NC1=O)NCCc1ccccc1.
What is the InChIKey of 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is OGIAAYOBEAQJDZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c23-18(21-11-10-14-6-2-1-3-7-14)13-25-16-9-5-4-8-15(16)12-17-19(24)22-20(26)27-17/h1-9,12H,10-11,13H2,(H,21,23)(H,22,24,26)/b17-12+.
What are the key properties of 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 398.51 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 44821100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).