N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C22H22N2O4S — CID 3976609

IUPACN-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc(C)c(O)c(C)c3)C2=O)c(C)c1
InChIInChI=1S/C22H22N2O4S/c1-12-5-6-17(13(2)7-12)23-19(25)11-24-21(27)18(29-22(24)28)10-16-8-14(3)20(26)15(4)9-16/h5-10,26H,11H2,1-4H3,(H,23,25)
InChIKeyBFTSKHNGNQFBJQ-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.30
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 3976609) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID3976609
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc(C)c(O)c(C)c3)C2=O)c(C)c1
InChIInChI=1S/C22H22N2O4S/c1-12-5-6-17(13(2)7-12)23-19(25)11-24-21(27)18(29-22(24)28)10-16-8-14(3)20(26)15(4)9-16/h5-10,26H,11H2,1-4H3,(H,23,25)
InChIKeyBFTSKHNGNQFBJQ-UHFFFAOYSA-N
XLogP4.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126189337
N-(2,4-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184799
N-(2,4-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184912
N-(2,4-dimethylphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50853666
2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 126186670
N-(2,4-dimethylphenyl)-2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1368303
N-(2,4-dimethylphenyl)-2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126183283
2-[(5Z)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 126185580
N-(2,4-dimethylphenyl)-2-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 5455269
2-[(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 126186122
N-(2,4-dimethylphenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126188114
N-(2,4-dimethylphenyl)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184081

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 3976609) is N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc(C)c(O)c(C)c3)C2=O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is BFTSKHNGNQFBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-12-5-6-17(13(2)7-12)23-19(25)11-24-21(27)18(29-22(24)28)10-16-8-14(3)20(26)15(4)9-16/h5-10,26H,11H2,1-4H3,(H,23,25).
What are the key properties of N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 3976609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).