(2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one

C26H21N3O2S — CID 18884876

IUPAC(2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2cc3ccccc3o/c2=N/N=C2/SCC(=O)N2c2cccc(C)c2)cc1
InChIInChI=1S/C26H21N3O2S/c1-17-10-12-19(13-11-17)22-15-20-7-3-4-9-23(20)31-25(22)27-28-26-29(24(30)16-32-26)21-8-5-6-18(2)14-21/h3-15H,16H2,1-2H3/b27-25+,28-26+
InChIKeyICMCGPZDZDMCPF-NBHCHVEOSA-N
MW439.54 g/mol
LogP5.67
Rot. Bonds3

About (2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one

(2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 18884876) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is (2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID18884876
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name(2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2cc3ccccc3o/c2=N/N=C2/SCC(=O)N2c2cccc(C)c2)cc1
InChIInChI=1S/C26H21N3O2S/c1-17-10-12-19(13-11-17)22-15-20-7-3-4-9-23(20)31-25(22)27-28-26-29(24(30)16-32-26)21-8-5-6-18(2)14-21/h3-15H,16H2,1-2H3/b27-25+,28-26+
InChIKeyICMCGPZDZDMCPF-NBHCHVEOSA-N
XLogP5.67
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one (CID 18884876) is (2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccc(-c2cc3ccccc3o/c2=N/N=C2/SCC(=O)N2c2cccc(C)c2)cc1.
What is the InChIKey of (2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is ICMCGPZDZDMCPF-NBHCHVEOSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-17-10-12-19(13-11-17)22-15-20-7-3-4-9-23(20)31-25(22)27-28-26-29(24(30)16-32-26)21-8-5-6-18(2)14-21/h3-15H,16H2,1-2H3/b27-25+,28-26+.
What are the key properties of (2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 439.54 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-methylphenyl)-2-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18884876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).