N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine

C21H15N3OS — CID 21370628

IUPACN-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESC#CCOc1ccc2ccccc2c1/C=N/Nc1nc2ccccc2s1
InChIInChI=1S/C21H15N3OS/c1-2-13-25-19-12-11-15-7-3-4-8-16(15)17(19)14-22-24-21-23-18-9-5-6-10-20(18)26-21/h1,3-12,14H,13H2,(H,23,24)/b22-14+
InChIKeyODSPSTHCONCHAS-HYARGMPZSA-N
MW357.44 g/mol
LogP4.91
Rot. Bonds5

About N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 21370628) has the molecular formula C21H15N3OS and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID21370628
Molecular FormulaC21H15N3OS
Molecular Weight357.44 g/mol
Exact Mass357.09
IUPAC NameN-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESC#CCOc1ccc2ccccc2c1/C=N/Nc1nc2ccccc2s1
InChIInChI=1S/C21H15N3OS/c1-2-13-25-19-12-11-15-7-3-4-8-16(15)17(19)14-22-24-21-23-18-9-5-6-10-20(18)26-21/h1,3-12,14H,13H2,(H,23,24)/b22-14+
InChIKeyODSPSTHCONCHAS-HYARGMPZSA-N
XLogP4.91
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.91
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6310139
4-phenyl-N-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-2-amine
CID 168579045
[1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate
CID 6260718
2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 21370937
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 126225136
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
N-[(E)-[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 17384637
4-chloro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 7933000
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510809
N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide
CID 4612998
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine (CID 21370628) is N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine is C#CCOc1ccc2ccccc2c1/C=N/Nc1nc2ccccc2s1.
What is the InChIKey of N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is ODSPSTHCONCHAS-HYARGMPZSA-N. The full InChI is InChI=1S/C21H15N3OS/c1-2-13-25-19-12-11-15-7-3-4-8-16(15)17(19)14-22-24-21-23-18-9-5-6-10-20(18)26-21/h1,3-12,14H,13H2,(H,23,24)/b22-14+.
What are the key properties of N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 357.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 21370628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).