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

C25H16FN3O3S2 — CID 135594314

IUPAC2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(SCc4ccc(F)c5ccccc45)sc3c2)c1
InChIInChI=1S/C25H16FN3O3S2/c26-21-8-5-15(19-3-1-2-4-20(19)21)14-33-25-28-22-9-6-17(12-24(22)34-25)27-13-16-11-18(29(31)32)7-10-23(16)30/h1-13,30H,14H2/b27-13+
InChIKeyHNPJMVPILJUVQU-UVHMKAGCSA-N
MW489.55 g/mol
LogP7.25
Rot. Bonds6

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

2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol (PubChem CID 135594314) has the molecular formula C25H16FN3O3S2 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol
PubChem CID135594314
Molecular FormulaC25H16FN3O3S2
Molecular Weight489.55 g/mol
Exact Mass489.06
IUPAC Name2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(SCc4ccc(F)c5ccccc45)sc3c2)c1
InChIInChI=1S/C25H16FN3O3S2/c26-21-8-5-15(19-3-1-2-4-20(19)21)14-33-25-28-22-9-6-17(12-24(22)34-25)27-13-16-11-18(29(31)32)7-10-23(16)30/h1-13,30H,14H2/b27-13+
InChIKeyHNPJMVPILJUVQU-UVHMKAGCSA-N
XLogP7.25
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 57.25
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-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol
CID 135677967
4-chloro-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135553781
1-(4-fluorophenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
CID 135709505
4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 136890043
2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 135723292
2-methoxy-6-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135815488
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
2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 137034971
N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide
CID 6620668
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1085263
2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 124529606

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol (CID 135594314) is 2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(SCc4ccc(F)c5ccccc45)sc3c2)c1.
What is the InChIKey of 2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol?
The InChIKey is HNPJMVPILJUVQU-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H16FN3O3S2/c26-21-8-5-15(19-3-1-2-4-20(19)21)14-33-25-28-22-9-6-17(12-24(22)34-25)27-13-16-11-18(29(31)32)7-10-23(16)30/h1-13,30H,14H2/b27-13+.
What are the key properties of 2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol?
2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol has a molecular weight of 489.55 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135594314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).