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

C19H15BrN2O5S — CID 126176200

IUPACN-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1O
InChIInChI=1S/C19H15BrN2O5S/c1-27-15-7-2-11(8-14(15)23)9-16-18(25)22(19(26)28-16)10-17(24)21-13-5-3-12(20)4-6-13/h2-9,23H,10H2,1H3,(H,21,24)/b16-9+
InChIKeyRTJDCMBVCTZXLB-CXUHLZMHSA-N
MW463.31 g/mol
LogP3.84
Rot. Bonds5

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

N-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126176200) has the molecular formula C19H15BrN2O5S and a molecular weight of 463.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126176200
Molecular FormulaC19H15BrN2O5S
Molecular Weight463.31 g/mol
Exact Mass461.99
IUPAC NameN-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1O
InChIInChI=1S/C19H15BrN2O5S/c1-27-15-7-2-11(8-14(15)23)9-16-18(25)22(19(26)28-16)10-17(24)21-13-5-3-12(20)4-6-13/h2-9,23H,10H2,1H3,(H,21,24)/b16-9+
InChIKeyRTJDCMBVCTZXLB-CXUHLZMHSA-N
XLogP3.84
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 53.84
H-Bond Donors ≤ 52
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-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165610
N-(4-bromophenyl)-2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126162201
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 16632113
N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3908393
N-(3,5-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126352334
2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126188772
N-(4-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126163615
N-(4-bromophenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169187
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-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 4220996
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126221102
2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126175770

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126176200) is N-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1O.
What is the InChIKey of N-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is RTJDCMBVCTZXLB-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15BrN2O5S/c1-27-15-7-2-11(8-14(15)23)9-16-18(25)22(19(26)28-16)10-17(24)21-13-5-3-12(20)4-6-13/h2-9,23H,10H2,1H3,(H,21,24)/b16-9+.
What are the key properties of N-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 463.31 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126176200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).