(2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide

C22H22N2O4S2 — CID 2124429

IUPAC(2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide
SMILESCSc1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@H](C)Oc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H22N2O4S2/c1-15(28-17-6-4-3-5-7-17)20(25)23-12-13-24-21(26)19(30-22(24)27)14-16-8-10-18(29-2)11-9-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)/b19-14-/t15-/m0/s1
InChIKeyLAIZZRNTNNHQCR-NOMGLIDZSA-N
MW442.56 g/mol
LogP4.03
Rot. Bonds8

About (2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide

(2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide (PubChem CID 2124429) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide
PubChem CID2124429
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name(2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide
SMILESCSc1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@H](C)Oc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H22N2O4S2/c1-15(28-17-6-4-3-5-7-17)20(25)23-12-13-24-21(26)19(30-22(24)27)14-16-8-10-18(29-2)11-9-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)/b19-14-/t15-/m0/s1
InChIKeyLAIZZRNTNNHQCR-NOMGLIDZSA-N
XLogP4.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide
CID 6214435
2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 55339626
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-butoxypropanamide
CID 48651909
2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 6290014
2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 142450734
N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 6255314
5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
CID 4787065
N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 2635846
2-[4-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43861908
(2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide
CID 2675673
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpentanamide
CID 26186500
(5Z)-3-(2-aminoethyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2415283

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide?
The IUPAC name of (2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide (CID 2124429) is (2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide.
What is the SMILES notation for (2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide?
The canonical SMILES for (2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide is CSc1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@H](C)Oc3ccccc3)C2=O)cc1.
What is the InChIKey of (2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide?
The InChIKey is LAIZZRNTNNHQCR-NOMGLIDZSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-15(28-17-6-4-3-5-7-17)20(25)23-12-13-24-21(26)19(30-22(24)27)14-16-8-10-18(29-2)11-9-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)/b19-14-/t15-/m0/s1.
What are the key properties of (2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide?
(2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide has a molecular weight of 442.56 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide is sourced from PubChem (CID 2124429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).