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

C20H13N3O2S — CID 1018484

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc(-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C20H13N3O2S/c24-23(25)17-5-3-4-14(12-17)13-21-16-10-8-15(9-11-16)20-22-18-6-1-2-7-19(18)26-20/h1-13H/b21-13+
InChIKeyYWQIMDKWQDSVML-FYJGNVAPSA-N
MW359.41 g/mol
LogP5.62
Rot. Bonds4

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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine (PubChem CID 1018484) has the molecular formula C20H13N3O2S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
PubChem CID1018484
Molecular FormulaC20H13N3O2S
Molecular Weight359.41 g/mol
Exact Mass359.07
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc(-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C20H13N3O2S/c24-23(25)17-5-3-4-14(12-17)13-21-16-10-8-15(9-11-16)20-22-18-6-1-2-7-19(18)26-20/h1-13H/b21-13+
InChIKeyYWQIMDKWQDSVML-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-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 15995520
1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol
CID 2297632
2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol
CID 135533126
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(3-methylphenyl)methanimine
CID 2202917
6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 67237007
1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine
CID 3622175
4-[(3-nitrophenyl)methylideneamino]benzonitrile
CID 67289282
2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole
CID 126255565
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-1-(3-nitrophenyl)methanimine
CID 830448
5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059660
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine (CID 1018484) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine is O=[N+]([O-])c1cccc(/C=N/c2ccc(-c3nc4ccccc4s3)cc2)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine?
The InChIKey is YWQIMDKWQDSVML-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H13N3O2S/c24-23(25)17-5-3-4-14(12-17)13-21-16-10-8-15(9-11-16)20-22-18-6-1-2-7-19(18)26-20/h1-13H/b21-13+.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-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-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 1018484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).