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

C18H17N3O4S — CID 50853649

IUPACN-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccn(C)c3)C2=O)cc1
InChIInChI=1S/C18H17N3O4S/c1-20-8-7-12(10-20)9-15-17(23)21(18(24)26-15)11-16(22)19-13-3-5-14(25-2)6-4-13/h3-10H,11H2,1-2H3,(H,19,22)/b15-9+
InChIKeyCRXQKPVXKKWBBI-OQLLNIDSSA-N
MW371.42 g/mol
LogP2.71
Rot. Bonds5

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

N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 50853649) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID50853649
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccn(C)c3)C2=O)cc1
InChIInChI=1S/C18H17N3O4S/c1-20-8-7-12(10-20)9-15-17(23)21(18(24)26-15)11-16(22)19-13-3-5-14(25-2)6-4-13/h3-10H,11H2,1-2H3,(H,19,22)/b15-9+
InChIKeyCRXQKPVXKKWBBI-OQLLNIDSSA-N
XLogP2.71
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.71
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-methylphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50853645
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 16632113
N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50855722
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
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-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1229498
2-[5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3637594
2-[2,6-dibromo-4-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126259378
2-[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126257064

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 50853649) is N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccn(C)c3)C2=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is CRXQKPVXKKWBBI-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-20-8-7-12(10-20)9-15-17(23)21(18(24)26-15)11-16(22)19-13-3-5-14(25-2)6-4-13/h3-10H,11H2,1-2H3,(H,19,22)/b15-9+.
What are the key properties of N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 371.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 50853649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).