(4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one

C25H18Br2N4OS2 — CID 13359760

IUPAC(4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one
SMILESO=C1SC/C(=N\N=c2/scc(-c3ccc(Br)cc3)n2-c2ccc(Br)cc2)N1Cc1ccccc1
InChIInChI=1S/C25H18Br2N4OS2/c26-19-8-6-18(7-9-19)22-15-33-24(31(22)21-12-10-20(27)11-13-21)29-28-23-16-34-25(32)30(23)14-17-4-2-1-3-5-17/h1-13,15H,14,16H2/b28-23+,29-24-
InChIKeyLMJHOCRIRRDERE-ABHBNJMISA-N
MW614.39 g/mol
LogP7.31
Rot. Bonds5

About (4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one

(4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one (PubChem CID 13359760) has the molecular formula C25H18Br2N4OS2 and a molecular weight of 614.39 g/mol. Its IUPAC name is (4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one
PubChem CID13359760
Molecular FormulaC25H18Br2N4OS2
Molecular Weight614.39 g/mol
Exact Mass611.93
IUPAC Name(4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one
SMILESO=C1SC/C(=N\N=c2/scc(-c3ccc(Br)cc3)n2-c2ccc(Br)cc2)N1Cc1ccccc1
InChIInChI=1S/C25H18Br2N4OS2/c26-19-8-6-18(7-9-19)22-15-33-24(31(22)21-12-10-20(27)11-13-21)29-28-23-16-34-25(32)30(23)14-17-4-2-1-3-5-17/h1-13,15H,14,16H2/b28-23+,29-24-
InChIKeyLMJHOCRIRRDERE-ABHBNJMISA-N
XLogP7.31
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.39
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one?
The IUPAC name of (4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one (CID 13359760) is (4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one.
What is the SMILES notation for (4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one?
The canonical SMILES for (4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one is O=C1SC/C(=N\N=c2/scc(-c3ccc(Br)cc3)n2-c2ccc(Br)cc2)N1Cc1ccccc1.
What is the InChIKey of (4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one?
The InChIKey is LMJHOCRIRRDERE-ABHBNJMISA-N. The full InChI is InChI=1S/C25H18Br2N4OS2/c26-19-8-6-18(7-9-19)22-15-33-24(31(22)21-12-10-20(27)11-13-21)29-28-23-16-34-25(32)30(23)14-17-4-2-1-3-5-17/h1-13,15H,14,16H2/b28-23+,29-24-.
What are the key properties of (4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one?
(4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one has a molecular weight of 614.39 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-benzyl-4-[(Z)-[3,4-bis(4-bromophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1,3-thiazolidin-2-one is sourced from PubChem (CID 13359760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).