N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline

C21H17N3OS — CID 139801856

IUPACN-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline
SMILESC(=NNc1ccccc1)c1ccc(OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H17N3OS/c1-2-6-17(7-3-1)24-22-14-16-10-12-18(13-11-16)25-15-21-23-19-8-4-5-9-20(19)26-21/h1-14,24H,15H2
InChIKeyQLBWVHHTQMJOPZ-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.32
Rot. Bonds6

About N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline

N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline (PubChem CID 139801856) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline
PubChem CID139801856
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC NameN-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline
SMILESC(=NNc1ccccc1)c1ccc(OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H17N3OS/c1-2-6-17(7-3-1)24-22-14-16-10-12-18(13-11-16)25-15-21-23-19-8-4-5-9-20(19)26-21/h1-14,24H,15H2
InChIKeyQLBWVHHTQMJOPZ-UHFFFAOYSA-N
XLogP5.32
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3136850
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261
N-[[4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]aniline
CID 169383822
2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7457404
N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 110339740
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 132896537
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 96878825
N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 7230041
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
N-[(E)-(4-butoxyphenyl)methylideneamino]aniline
CID 110337210
N-[(E)-(4-propoxyphenyl)methylideneamino]aniline
CID 110337849

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline (CID 139801856) is N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline is C(=NNc1ccccc1)c1ccc(OCc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline?
The InChIKey is QLBWVHHTQMJOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-2-6-17(7-3-1)24-22-14-16-10-12-18(13-11-16)25-15-21-23-19-8-4-5-9-20(19)26-21/h1-14,24H,15H2.
What are the key properties of N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline?
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline has a molecular weight of 359.45 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline is sourced from PubChem (CID 139801856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).