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

C20H17BrN2O4S — CID 1232605

IUPACN-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1cccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C20H17BrN2O4S/c1-27-16-4-2-3-13(11-16)12-17-19(25)23(20(26)28-17)10-9-18(24)22-15-7-5-14(21)6-8-15/h2-8,11-12H,9-10H2,1H3,(H,22,24)/b17-12+
InChIKeyXVKBKKVJZSVDLP-SFQUDFHCSA-N
MW461.34 g/mol
LogP4.52
Rot. Bonds6

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

N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (PubChem CID 1232605) has the molecular formula C20H17BrN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
PubChem CID1232605
Molecular FormulaC20H17BrN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.01
IUPAC NameN-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1cccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C20H17BrN2O4S/c1-27-16-4-2-3-13(11-16)12-17-19(25)23(20(26)28-17)10-9-18(24)22-15-7-5-14(21)6-8-15/h2-8,11-12H,9-10H2,1H3,(H,22,24)/b17-12+
InChIKeyXVKBKKVJZSVDLP-SFQUDFHCSA-N
XLogP4.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromophenyl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 2855898
N-(4-bromophenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 1232606
3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3710814
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 3142972
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6198769
3-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 1365669
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 16632113
N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126158957
N-(4-bromophenyl)-2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126162201
N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4756839
N-(3-hydroxyphenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1359262
N-(3-chloro-4-methoxyphenyl)-2-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3892748

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (CID 1232605) is N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is COc1cccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccc(Br)cc3)C2=O)c1.
What is the InChIKey of N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is XVKBKKVJZSVDLP-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H17BrN2O4S/c1-27-16-4-2-3-13(11-16)12-17-19(25)23(20(26)28-17)10-9-18(24)22-15-7-5-14(21)6-8-15/h2-8,11-12H,9-10H2,1H3,(H,22,24)/b17-12+.
What are the key properties of N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 461.34 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 1232605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).