2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide

C23H21N5O5S — CID 118707464

IUPAC2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide
SMILESCOc1ccc(-c2nnc(NC(=O)CN3C(=O)S/C(=C\c4ccc(N(C)C)cc4)C3=O)o2)cc1
InChIInChI=1S/C23H21N5O5S/c1-27(2)16-8-4-14(5-9-16)12-18-21(30)28(23(31)34-18)13-19(29)24-22-26-25-20(33-22)15-6-10-17(32-3)11-7-15/h4-12H,13H2,1-3H3,(H,24,26,29)/b18-12-
InChIKeyOHPAHWWYIRVKKX-PDGQHHTCSA-N
MW479.52 g/mol
LogP3.49
Rot. Bonds7

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

2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 118707464) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID118707464
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC Name2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide
SMILESCOc1ccc(-c2nnc(NC(=O)CN3C(=O)S/C(=C\c4ccc(N(C)C)cc4)C3=O)o2)cc1
InChIInChI=1S/C23H21N5O5S/c1-27(2)16-8-4-14(5-9-16)12-18-21(30)28(23(31)34-18)13-19(29)24-22-26-25-20(33-22)15-6-10-17(32-3)11-7-15/h4-12H,13H2,1-3H3,(H,24,26,29)/b18-12-
InChIKeyOHPAHWWYIRVKKX-PDGQHHTCSA-N
XLogP3.49
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide (CID 118707464) is 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide is COc1ccc(-c2nnc(NC(=O)CN3C(=O)S/C(=C\c4ccc(N(C)C)cc4)C3=O)o2)cc1.
What is the InChIKey of 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is OHPAHWWYIRVKKX-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-27(2)16-8-4-14(5-9-16)12-18-21(30)28(23(31)34-18)13-19(29)24-22-26-25-20(33-22)15-6-10-17(32-3)11-7-15/h4-12H,13H2,1-3H3,(H,24,26,29)/b18-12-.
What are the key properties of 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide?
2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 479.52 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 118707464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).