N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C22H20N2O4S2 — CID 2280181

IUPACN-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2ccc(C(C)=O)cc2)C1=O
InChIInChI=1S/C22H20N2O4S2/c1-14(25)15-7-9-17(10-8-15)23-20(26)11-12-24-21(27)19(30-22(24)29)13-16-5-3-4-6-18(16)28-2/h3-10,13H,11-12H2,1-2H3,(H,23,26)/b19-13+
InChIKeyYKFGVPVMKIOLLM-CPNJWEJPSA-N
MW440.55 g/mol
LogP4.13
Rot. Bonds7

About N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 2280181) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID2280181
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC NameN-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2ccc(C(C)=O)cc2)C1=O
InChIInChI=1S/C22H20N2O4S2/c1-14(25)15-7-9-17(10-8-15)23-20(26)11-12-24-21(27)19(30-22(24)29)13-16-5-3-4-6-18(16)28-2/h3-10,13H,11-12H2,1-2H3,(H,23,26)/b19-13+
InChIKeyYKFGVPVMKIOLLM-CPNJWEJPSA-N
XLogP4.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2850797
ethyl 4-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 2852970
N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757208
2-(dimethylamino)ethyl 4-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 4757848
N-(2-methoxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757799
N-(4-hydroxyphenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630906
N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630796
4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)butanamide
CID 16963488
N-(4-fluorophenyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629105
N-(4-acetylphenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204218
3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 2850897
N-(4-acetylphenyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2904369

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 2280181) is N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2ccc(C(C)=O)cc2)C1=O.
What is the InChIKey of N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is YKFGVPVMKIOLLM-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-14(25)15-7-9-17(10-8-15)23-20(26)11-12-24-21(27)19(30-22(24)29)13-16-5-3-4-6-18(16)28-2/h3-10,13H,11-12H2,1-2H3,(H,23,26)/b19-13+.
What are the key properties of N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 440.55 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 2280181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).