2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol

C27H19N3O3S2 — CID 135677967

IUPAC2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)c1
InChIInChI=1S/C27H19N3O3S2/c31-24-14-12-22(30(32)33)15-20(24)17-28-21-11-13-23-25(16-21)34-27(29-23)35-26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-17,26,31H/b28-17+
InChIKeyPNDUYFFKJNXEGQ-OGLMXYFKSA-N
MW497.60 g/mol
LogP7.54
Rot. Bonds7

About 2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol

2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol (PubChem CID 135677967) has the molecular formula C27H19N3O3S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol
PubChem CID135677967
Molecular FormulaC27H19N3O3S2
Molecular Weight497.60 g/mol
Exact Mass497.09
IUPAC Name2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)c1
InChIInChI=1S/C27H19N3O3S2/c31-24-14-12-22(30(32)33)15-20(24)17-28-21-11-13-23-25(16-21)34-27(29-23)35-26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-17,26,31H/b28-17+
InChIKeyPNDUYFFKJNXEGQ-OGLMXYFKSA-N
XLogP7.54
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol
CID 135594314
2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 135723292
1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
CID 135709505
N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4557654
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
4-chloro-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135553781
4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 136890043
N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine
CID 98109611
4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250
2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 137034971
2-methoxy-6-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135815488
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol (CID 135677967) is 2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)c1.
What is the InChIKey of 2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol?
The InChIKey is PNDUYFFKJNXEGQ-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H19N3O3S2/c31-24-14-12-22(30(32)33)15-20(24)17-28-21-11-13-23-25(16-21)34-27(29-23)35-26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-17,26,31H/b28-17+.
What are the key properties of 2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol?
2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol has a molecular weight of 497.60 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135677967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).