N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H18ClN3O4S — CID 50855722

IUPACN-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(-n2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)c2)cc1
InChIInChI=1S/C23H18ClN3O4S/c1-31-19-8-6-18(7-9-19)26-11-10-15(13-26)12-20-22(29)27(23(30)32-20)14-21(28)25-17-4-2-16(24)3-5-17/h2-13H,14H2,1H3,(H,25,28)/b20-12+
InChIKeyAHSXSLRQLDSSQA-UDWIEESQSA-N
MW467.93 g/mol
LogP4.81
Rot. Bonds6

About N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 50855722) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID50855722
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC NameN-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(-n2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)c2)cc1
InChIInChI=1S/C23H18ClN3O4S/c1-31-19-8-6-18(7-9-19)26-11-10-15(13-26)12-20-22(29)27(23(30)32-20)14-21(28)25-17-4-2-16(24)3-5-17/h2-13H,14H2,1H3,(H,25,28)/b20-12+
InChIKeyAHSXSLRQLDSSQA-UDWIEESQSA-N
XLogP4.81
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50853649
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 16632113
2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126171070
2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126161237
2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126175770
N-(4-methoxyphenyl)-2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126170526
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16632228
2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126188772
N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126226218
N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169626
4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126170163
2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126164898

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 50855722) is N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(-n2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)c2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is AHSXSLRQLDSSQA-UDWIEESQSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-31-19-8-6-18(7-9-19)26-11-10-15(13-26)12-20-22(29)27(23(30)32-20)14-21(28)25-17-4-2-16(24)3-5-17/h2-13H,14H2,1H3,(H,25,28)/b20-12+.
What are the key properties of N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 467.93 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 50855722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).