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

C22H19N3O2S — CID 3117869

IUPACN-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCOc1cc(C=NNc2nc3ccccc3s2)ccc1OCc1ccccc1
InChIInChI=1S/C22H19N3O2S/c1-26-20-13-17(11-12-19(20)27-15-16-7-3-2-4-8-16)14-23-25-22-24-18-9-5-6-10-21(18)28-22/h2-14H,15H2,1H3,(H,24,25)
InChIKeyYJKCURVEYNVXQN-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.33
Rot. Bonds7

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

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 3117869) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID3117869
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC NameN-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCOc1cc(C=NNc2nc3ccccc3s2)ccc1OCc1ccccc1
InChIInChI=1S/C22H19N3O2S/c1-26-20-13-17(11-12-19(20)27-15-16-7-3-2-4-8-16)14-23-25-22-24-18-9-5-6-10-21(18)28-22/h2-14H,15H2,1H3,(H,24,25)
InChIKeyYJKCURVEYNVXQN-UHFFFAOYSA-N
XLogP5.33
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 94845074
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6054128
N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510761
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510775
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
N-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6310139
2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5140062
4-(4-fluorophenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 3425787
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3136850
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813
N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 5334769
N-[(E)-[3,5-dimethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868180

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (CID 3117869) is N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is COc1cc(C=NNc2nc3ccccc3s2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is YJKCURVEYNVXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-26-20-13-17(11-12-19(20)27-15-16-7-3-2-4-8-16)14-23-25-22-24-18-9-5-6-10-21(18)28-22/h2-14H,15H2,1H3,(H,24,25).
What are the key properties of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 389.48 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 3117869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).