N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

C21H16N4O3S — CID 2851090

IUPACN-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc(COc2cccc(C=NNc3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C21H16N4O3S/c26-25(27)17-10-8-15(9-11-17)14-28-18-5-3-4-16(12-18)13-22-24-21-23-19-6-1-2-7-20(19)29-21/h1-13H,14H2,(H,23,24)
InChIKeyAZMVQNKOQXORDV-UHFFFAOYSA-N
MW404.45 g/mol
LogP5.23
Rot. Bonds7

About N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine

N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 2851090) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID2851090
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC NameN-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc(COc2cccc(C=NNc3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C21H16N4O3S/c26-25(27)17-10-8-15(9-11-17)14-28-18-5-3-4-16(12-18)13-22-24-21-23-19-6-1-2-7-20(19)29-21/h1-13H,14H2,(H,23,24)
InChIKeyAZMVQNKOQXORDV-UHFFFAOYSA-N
XLogP5.23
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.23
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

N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 21370366
N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride
CID 163325616
N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6066301
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3136850
2-(4-nitrophenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4525378
N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126397217
2-nitro-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]aniline
CID 6132295
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510799
N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 5334769
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3117869
2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7457404
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine
CID 6034265

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine (CID 2851090) is N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc(COc2cccc(C=NNc3nc4ccccc4s3)c2)cc1.
What is the InChIKey of N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is AZMVQNKOQXORDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c26-25(27)17-10-8-15(9-11-17)14-28-18-5-3-4-16(12-18)13-22-24-21-23-19-6-1-2-7-20(19)29-21/h1-13H,14H2,(H,23,24).
What are the key properties of N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 404.45 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 2851090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).