N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine

C20H13N3O2S — CID 15995520

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C20H13N3O2S/c24-23(25)17-10-8-14(9-11-17)13-21-16-5-3-4-15(12-16)20-22-18-6-1-2-7-19(18)26-20/h1-13H/b21-13+
InChIKeyRSTYTKJLSAKDAQ-FYJGNVAPSA-N
MW359.41 g/mol
LogP5.62
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine

N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine (PubChem CID 15995520) has the molecular formula C20H13N3O2S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
PubChem CID15995520
Molecular FormulaC20H13N3O2S
Molecular Weight359.41 g/mol
Exact Mass359.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C20H13N3O2S/c24-23(25)17-10-8-14(9-11-17)13-21-16-5-3-4-15(12-16)20-22-18-6-1-2-7-19(18)26-20/h1-13H/b21-13+
InChIKeyRSTYTKJLSAKDAQ-FYJGNVAPSA-N
XLogP5.62
TPSA68.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.41
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 1018484
1-(4-nitrophenyl)-N-(3-phenylphenyl)methanimine
CID 102486520
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908
2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole
CID 126255565
1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol
CID 2297632
2-(3-isocyanatophenyl)-1,3-benzothiazole
CID 169353182
N-naphthalen-2-yl-1-(4-nitrophenyl)methanimine
CID 826826
2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol
CID 135533126
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 110830164
2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole
CID 58637268
2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 155545055

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine (CID 15995520) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine?
The InChIKey is RSTYTKJLSAKDAQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H13N3O2S/c24-23(25)17-10-8-14(9-11-17)13-21-16-5-3-4-15(12-16)20-22-18-6-1-2-7-19(18)26-20/h1-13H/b21-13+.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine has a molecular weight of 359.41 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 15995520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).