5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide

C24H21N3O4S2 — CID 4787065

IUPAC5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCSc1ccc(C=C2SC(=O)N(CCNC(=O)c3nc(-c4ccccc4)oc3C)C2=O)cc1
InChIInChI=1S/C24H21N3O4S2/c1-15-20(26-22(31-15)17-6-4-3-5-7-17)21(28)25-12-13-27-23(29)19(33-24(27)30)14-16-8-10-18(32-2)11-9-16/h3-11,14H,12-13H2,1-2H3,(H,25,28)
InChIKeyQKCDATYUBPYSKH-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.84
Rot. Bonds7

About 5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide

5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 4787065) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
PubChem CID4787065
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCSc1ccc(C=C2SC(=O)N(CCNC(=O)c3nc(-c4ccccc4)oc3C)C2=O)cc1
InChIInChI=1S/C24H21N3O4S2/c1-15-20(26-22(31-15)17-6-4-3-5-7-17)21(28)25-12-13-27-23(29)19(33-24(27)30)14-16-8-10-18(32-2)11-9-16/h3-11,14H,12-13H2,1-2H3,(H,25,28)
InChIKeyQKCDATYUBPYSKH-UHFFFAOYSA-N
XLogP4.84
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

7-methyl-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2457514
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 55451555
2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 142450734
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 6212208
N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 2635846
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide
CID 38403833
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 26186599
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)acetamide
CID 6041309
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
3-(4-fluorophenyl)-5-methyl-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide
CID 55605227

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is 5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide is CSc1ccc(C=C2SC(=O)N(CCNC(=O)c3nc(-c4ccccc4)oc3C)C2=O)cc1.
What is the InChIKey of 5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is QKCDATYUBPYSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-15-20(26-22(31-15)17-6-4-3-5-7-17)21(28)25-12-13-27-23(29)19(33-24(27)30)14-16-8-10-18(32-2)11-9-16/h3-11,14H,12-13H2,1-2H3,(H,25,28).
What are the key properties of 5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide?
5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 4787065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).