2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide

C22H21N3O4S2 — CID 4710765

IUPAC2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESO=C(COc1ccccc1C=C1SC(=S)N(N2CCOCC2)C1=O)Nc1ccccc1
InChIInChI=1S/C22H21N3O4S2/c26-20(23-17-7-2-1-3-8-17)15-29-18-9-5-4-6-16(18)14-19-21(27)25(22(30)31-19)24-10-12-28-13-11-24/h1-9,14H,10-13,15H2,(H,23,26)
InChIKeyKQHFKJBWNDBLQB-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.15
Rot. Bonds6

About 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide

2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide (PubChem CID 4710765) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
PubChem CID4710765
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESO=C(COc1ccccc1C=C1SC(=S)N(N2CCOCC2)C1=O)Nc1ccccc1
InChIInChI=1S/C22H21N3O4S2/c26-20(23-17-7-2-1-3-8-17)15-29-18-9-5-4-6-16(18)14-19-21(27)25(22(30)31-19)24-10-12-28-13-11-24/h1-9,14H,10-13,15H2,(H,23,26)
InChIKeyKQHFKJBWNDBLQB-UHFFFAOYSA-N
XLogP3.15
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenoxy]-N-phenylacetamide
CID 4710680
2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide
CID 4710679
2-[2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126358234
ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 71834549
2-[2-methoxy-4-[(Z)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(1,3-thiazol-2-yl)acetamide
CID 6197389
2-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 53448223
2-[2-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 124666857
2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 73380510
N-(4-methylphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 16634095
2-[2-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 6109205
2-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 16634203
ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 92956784

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide (CID 4710765) is 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide is O=C(COc1ccccc1C=C1SC(=S)N(N2CCOCC2)C1=O)Nc1ccccc1.
What is the InChIKey of 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The InChIKey is KQHFKJBWNDBLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c26-20(23-17-7-2-1-3-8-17)15-29-18-9-5-4-6-16(18)14-19-21(27)25(22(30)31-19)24-10-12-28-13-11-24/h1-9,14H,10-13,15H2,(H,23,26).
What are the key properties of 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide has a molecular weight of 455.56 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 4710765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).