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

C16H17BrN2O5S — CID 126208523

IUPAC2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OC)c(Br)c2)C1=O
InChIInChI=1S/C16H17BrN2O5S/c1-23-6-5-18-14(20)9-19-15(21)13(25-16(19)22)8-10-3-4-12(24-2)11(17)7-10/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,20)/b13-8-
InChIKeyQZFZOPOLSPTRAU-JYRVWZFOSA-N
MW429.29 g/mol
LogP2.26
Rot. Bonds7

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

2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 126208523) has the molecular formula C16H17BrN2O5S and a molecular weight of 429.29 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide
PubChem CID126208523
Molecular FormulaC16H17BrN2O5S
Molecular Weight429.29 g/mol
Exact Mass428.00
IUPAC Name2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OC)c(Br)c2)C1=O
InChIInChI=1S/C16H17BrN2O5S/c1-23-6-5-18-14(20)9-19-15(21)13(25-16(19)22)8-10-3-4-12(24-2)11(17)7-10/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,20)/b13-8-
InChIKeyQZFZOPOLSPTRAU-JYRVWZFOSA-N
XLogP2.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide
CID 2894109
2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126277722
2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-butylacetamide
CID 126223429
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220544
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1245137
propyl 5-[[2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126164333
methyl 2-[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6250581
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(2-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667438
N-[(3-bromophenyl)methyl]-2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 175433657
2-[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126282087
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
methyl 2-[(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2174760

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide (CID 126208523) is 2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OC)c(Br)c2)C1=O.
What is the InChIKey of 2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is QZFZOPOLSPTRAU-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H17BrN2O5S/c1-23-6-5-18-14(20)9-19-15(21)13(25-16(19)22)8-10-3-4-12(24-2)11(17)7-10/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,20)/b13-8-.
What are the key properties of 2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide?
2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 429.29 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 126208523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).