5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C41H23N7O8S4 — CID 157118519

IUPAC5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNc1noc2ccc(C=C3SC(=O)NC3=O)cc12.O=C1NC(=O)C(=Cc2ccc3nsnc3c2)S1.O=C1NC(=O)C(=Cc2ccc3occ(C#Cc4ccccc4)c3c2)S1
InChIInChI=1S/C20H11NO3S.C11H7N3O3S.C10H5N3O2S2/c22-19-18(25-20(23)21-19)11-14-7-9-17-16(10-14)15(12-24-17)8-6-13-4-2-1-3-5-13;12-9-6-3-5(1-2-7(6)17-14-9)4-8-10(15)13-11(16)18-8;14-9-8(16-10(15)11-9)4-5-1-2-6-7(3-5)13-17-12-6/h1-5,7,9-12H,(H,21,22,23);1-4H,(H2,12,14)(H,13,15,16);1-4H,(H,11,14,15)
InChIKeyAHRKMNULRMIQQP-UHFFFAOYSA-N
MW869.94 g/mol
LogP7.91
Rot. Bonds3

About 5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 157118519) has the molecular formula C41H23N7O8S4 and a molecular weight of 869.94 g/mol. Its IUPAC name is 5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID157118519
Molecular FormulaC41H23N7O8S4
Molecular Weight869.94 g/mol
Exact Mass869.05
IUPAC Name5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNc1noc2ccc(C=C3SC(=O)NC3=O)cc12.O=C1NC(=O)C(=Cc2ccc3nsnc3c2)S1.O=C1NC(=O)C(=Cc2ccc3occ(C#Cc4ccccc4)c3c2)S1
InChIInChI=1S/C20H11NO3S.C11H7N3O3S.C10H5N3O2S2/c22-19-18(25-20(23)21-19)11-14-7-9-17-16(10-14)15(12-24-17)8-6-13-4-2-1-3-5-13;12-9-6-3-5(1-2-7(6)17-14-9)4-8-10(15)13-11(16)18-8;14-9-8(16-10(15)11-9)4-5-1-2-6-7(3-5)13-17-12-6/h1-5,7,9-12H,(H,21,22,23);1-4H,(H2,12,14)(H,13,15,16);1-4H,(H,11,14,15)
InChIKeyAHRKMNULRMIQQP-UHFFFAOYSA-N
XLogP7.91
TPSA229.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.94
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 157118519) is 5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is Nc1noc2ccc(C=C3SC(=O)NC3=O)cc12.O=C1NC(=O)C(=Cc2ccc3nsnc3c2)S1.O=C1NC(=O)C(=Cc2ccc3occ(C#Cc4ccccc4)c3c2)S1.
What is the InChIKey of 5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AHRKMNULRMIQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO3S.C11H7N3O3S.C10H5N3O2S2/c22-19-18(25-20(23)21-19)11-14-7-9-17-16(10-14)15(12-24-17)8-6-13-4-2-1-3-5-13;12-9-6-3-5(1-2-7(6)17-14-9)4-8-10(15)13-11(16)18-8;14-9-8(16-10(15)11-9)4-5-1-2-6-7(3-5)13-17-12-6/h1-5,7,9-12H,(H,21,22,23);1-4H,(H2,12,14)(H,13,15,16);1-4H,(H,11,14,15).
What are the key properties of 5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 869.94 g/mol, XLogP of 7.91, 3 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-1,2-benzoxazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione;5-(2,1,3-benzothiadiazol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione;5-[[3-(2-phenylethynyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 157118519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).