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

C26H17N3OS — CID 126842669

IUPAC3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol
SMILESOc1cccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1
InChIInChI=1S/C26H17N3OS/c30-21-6-2-5-19(13-21)23-15-31-26(28-23)29-27-14-20-10-9-18-8-7-16-3-1-4-17-11-12-22(20)25(18)24(16)17/h1-15,30H,(H,28,29)/b27-14+
InChIKeyJKLLNORGSRTDTG-MZJWZYIUSA-N
MW419.51 g/mol
LogP6.86
Rot. Bonds4

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

3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol (PubChem CID 126842669) has the molecular formula C26H17N3OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol
PubChem CID126842669
Molecular FormulaC26H17N3OS
Molecular Weight419.51 g/mol
Exact Mass419.11
IUPAC Name3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol
SMILESOc1cccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1
InChIInChI=1S/C26H17N3OS/c30-21-6-2-5-19(13-21)23-15-31-26(28-23)29-27-14-20-10-9-18-8-7-16-3-1-4-17-11-12-22(20)25(18)24(16)17/h1-15,30H,(H,28,29)/b27-14+
InChIKeyJKLLNORGSRTDTG-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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Related Compounds

3-[2-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol
CID 4874212
N-(naphthalen-1-ylmethylideneamino)-4-phenyl-1,3-thiazol-2-amine
CID 40562842
4-iodo-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168579252
5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168577394
2-methyl-6-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 137099417
4-[2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]phenol
CID 168576801
2-[(E)-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135685310
4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845153
4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 135501477
3-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]phenol
CID 168626387
N,N-diethyl-3-[2-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzenesulfonamide
CID 4701560
4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135786388

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol?
The IUPAC name of 3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol (CID 126842669) is 3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol is Oc1cccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1.
What is the InChIKey of 3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol?
The InChIKey is JKLLNORGSRTDTG-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H17N3OS/c30-21-6-2-5-19(13-21)23-15-31-26(28-23)29-27-14-20-10-9-18-8-7-16-3-1-4-17-11-12-22(20)25(18)24(16)17/h1-15,30H,(H,28,29)/b27-14+.
What are the key properties of 3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol?
3-[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 3-[2-[(2E)-2-(pyren-1-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 126842669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).