2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide

C17H19BrN2O4S — CID 126223429

IUPAC2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide
SMILESCCCCNC(=O)CN1C(=O)S/C(=C\c2cc(Br)ccc2OC)C1=O
InChIInChI=1S/C17H19BrN2O4S/c1-3-4-7-19-15(21)10-20-16(22)14(25-17(20)23)9-11-8-12(18)5-6-13(11)24-2/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,19,21)/b14-9-
InChIKeyODZGMWQYMKLHRI-ZROIWOOFSA-N
MW427.32 g/mol
LogP3.41
Rot. Bonds7

About 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide

2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide (PubChem CID 126223429) has the molecular formula C17H19BrN2O4S and a molecular weight of 427.32 g/mol. Its IUPAC name is 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide
PubChem CID126223429
Molecular FormulaC17H19BrN2O4S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC Name2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide
SMILESCCCCNC(=O)CN1C(=O)S/C(=C\c2cc(Br)ccc2OC)C1=O
InChIInChI=1S/C17H19BrN2O4S/c1-3-4-7-19-15(21)10-20-16(22)14(25-17(20)23)9-11-8-12(18)5-6-13(11)24-2/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,19,21)/b14-9-
InChIKeyODZGMWQYMKLHRI-ZROIWOOFSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126356172
2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 3351555
2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide
CID 126208523
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126370460
2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 126224330
2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126172905
N-butyl-2-[(5Z)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126214237
methyl 2-[4-bromo-2-[(E)-[3-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126185001
ethyl 2-[4-bromo-2-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126275799
propan-2-yl 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642475
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126212560
methyl 2-[4-bromo-2-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126333731

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide?
The IUPAC name of 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide (CID 126223429) is 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide.
What is the SMILES notation for 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide?
The canonical SMILES for 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide is CCCCNC(=O)CN1C(=O)S/C(=C\c2cc(Br)ccc2OC)C1=O.
What is the InChIKey of 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide?
The InChIKey is ODZGMWQYMKLHRI-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H19BrN2O4S/c1-3-4-7-19-15(21)10-20-16(22)14(25-17(20)23)9-11-8-12(18)5-6-13(11)24-2/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,19,21)/b14-9-.
What are the key properties of 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide?
2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide has a molecular weight of 427.32 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide is sourced from PubChem (CID 126223429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).