N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline

C26H25N5S — CID 54608748

IUPACN-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline
SMILESCC(/C=N/Nc1ccccc1)=N\N=c1/scc(-c2ccc(C)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C26H25N5S/c1-19-9-13-22(14-10-19)25-18-32-26(31(25)24-15-11-20(2)12-16-24)30-28-21(3)17-27-29-23-7-5-4-6-8-23/h4-18,29H,1-3H3/b27-17+,28-21+,30-26-
InChIKeyYYFRHHKQKRWMLO-SCHCVVTASA-N
MW439.59 g/mol
LogP6.20
Rot. Bonds6

About N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline

N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline (PubChem CID 54608748) has the molecular formula C26H25N5S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline.

Molecular Properties

Compound NameN-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline
PubChem CID54608748
Molecular FormulaC26H25N5S
Molecular Weight439.59 g/mol
Exact Mass439.18
IUPAC NameN-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline
SMILESCC(/C=N/Nc1ccccc1)=N\N=c1/scc(-c2ccc(C)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C26H25N5S/c1-19-9-13-22(14-10-19)25-18-32-26(31(25)24-15-11-20(2)12-16-24)30-28-21(3)17-27-29-23-7-5-4-6-8-23/h4-18,29H,1-3H3/b27-17+,28-21+,30-26-
InChIKeyYYFRHHKQKRWMLO-SCHCVVTASA-N
XLogP6.20
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.59
LogP ≤ 56.20
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline?
The IUPAC name of N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline (CID 54608748) is N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline.
What is the SMILES notation for N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline?
The canonical SMILES for N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline is CC(/C=N/Nc1ccccc1)=N\N=c1/scc(-c2ccc(C)cc2)n1-c1ccc(C)cc1.
What is the InChIKey of N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline?
The InChIKey is YYFRHHKQKRWMLO-SCHCVVTASA-N. The full InChI is InChI=1S/C26H25N5S/c1-19-9-13-22(14-10-19)25-18-32-26(31(25)24-15-11-20(2)12-16-24)30-28-21(3)17-27-29-23-7-5-4-6-8-23/h4-18,29H,1-3H3/b27-17+,28-21+,30-26-.
What are the key properties of N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline?
N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline has a molecular weight of 439.59 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2E)-2-[(Z)-[3,4-bis(4-methylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]propylidene]amino]aniline is sourced from PubChem (CID 54608748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).