(5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione

C22H13N3O3S3 — CID 15191211

IUPAC(5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(C1=NN(c2ccccc2)/C(=C2\SC(=O)N(c3ccccc3)C2=O)S1)c1cccs1
InChIInChI=1S/C22H13N3O3S3/c26-17(16-12-7-13-29-16)19-23-25(15-10-5-2-6-11-15)21(31-19)18-20(27)24(22(28)30-18)14-8-3-1-4-9-14/h1-13H/b21-18+
InChIKeyWATNJASNPPFALW-DYTRJAOYSA-N
MW463.57 g/mol
LogP5.57
Rot. Bonds4

About (5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 15191211) has the molecular formula C22H13N3O3S3 and a molecular weight of 463.57 g/mol. Its IUPAC name is (5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione
PubChem CID15191211
Molecular FormulaC22H13N3O3S3
Molecular Weight463.57 g/mol
Exact Mass463.01
IUPAC Name(5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(C1=NN(c2ccccc2)/C(=C2\SC(=O)N(c3ccccc3)C2=O)S1)c1cccs1
InChIInChI=1S/C22H13N3O3S3/c26-17(16-12-7-13-29-16)19-23-25(15-10-5-2-6-11-15)21(31-19)18-20(27)24(22(28)30-18)14-8-3-1-4-9-14/h1-13H/b21-18+
InChIKeyWATNJASNPPFALW-DYTRJAOYSA-N
XLogP5.57
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione (CID 15191211) is (5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione is O=C(C1=NN(c2ccccc2)/C(=C2\SC(=O)N(c3ccccc3)C2=O)S1)c1cccs1.
What is the InChIKey of (5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WATNJASNPPFALW-DYTRJAOYSA-N. The full InChI is InChI=1S/C22H13N3O3S3/c26-17(16-12-7-13-29-16)19-23-25(15-10-5-2-6-11-15)21(31-19)18-20(27)24(22(28)30-18)14-8-3-1-4-9-14/h1-13H/b21-18+.
What are the key properties of (5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 463.57 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-phenyl-5-[3-phenyl-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 15191211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).