2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol

C26H17N3OS — CID 126842668

IUPAC2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol
SMILESOc1ccccc1-c1csc(N/N=C/c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C26H17N3OS/c30-23-7-2-1-6-21(23)22-15-31-26(28-22)29-27-14-19-11-10-18-9-8-16-4-3-5-17-12-13-20(19)25(18)24(16)17/h1-15,30H,(H,28,29)/b27-14+
InChIKeyRJQGUDGACCVZHO-MZJWZYIUSA-N
MW419.51 g/mol
LogP6.86
Rot. Bonds4

About 2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol

2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol (PubChem CID 126842668) has the molecular formula C26H17N3OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol
PubChem CID126842668
Molecular FormulaC26H17N3OS
Molecular Weight419.51 g/mol
Exact Mass419.11
IUPAC Name2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol
SMILESOc1ccccc1-c1csc(N/N=C/c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C26H17N3OS/c30-23-7-2-1-6-21(23)22-15-31-26(28-22)29-27-14-19-11-10-18-9-8-16-4-3-5-17-12-13-20(19)25(18)24(16)17/h1-15,30H,(H,28,29)/b27-14+
InChIKeyRJQGUDGACCVZHO-MZJWZYIUSA-N
XLogP6.86
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 56.86
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol?
The IUPAC name of 2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol (CID 126842668) is 2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol is Oc1ccccc1-c1csc(N/N=C/c2ccc3ccc4cccc5ccc2c3c45)n1.
What is the InChIKey of 2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol?
The InChIKey is RJQGUDGACCVZHO-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H17N3OS/c30-23-7-2-1-6-21(23)22-15-31-26(28-22)29-27-14-19-11-10-18-9-8-16-4-3-5-17-12-13-20(19)25(18)24(16)17/h1-15,30H,(H,28,29)/b27-14+.
What are the key properties of 2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol?
2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol has a molecular weight of 419.51 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 126842668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).