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

C24H31N3O2S — CID 110510761

IUPACN-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCCCCCCCCCOc1ccc(/C=N\Nc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C24H31N3O2S/c1-3-4-5-6-7-8-11-16-29-21-15-14-19(17-22(21)28-2)18-25-27-24-26-20-12-9-10-13-23(20)30-24/h9-10,12-15,17-18H,3-8,11,16H2,1-2H3,(H,26,27)/b25-18-
InChIKeyJDWVNWUQLYRYIT-BWAHOGKJSA-N
MW425.60 g/mol
LogP6.88
Rot. Bonds13

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

N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 110510761) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID110510761
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCCCCCCCCCOc1ccc(/C=N\Nc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C24H31N3O2S/c1-3-4-5-6-7-8-11-16-29-21-15-14-19(17-22(21)28-2)18-25-27-24-26-20-12-9-10-13-23(20)30-24/h9-10,12-15,17-18H,3-8,11,16H2,1-2H3,(H,26,27)/b25-18-
InChIKeyJDWVNWUQLYRYIT-BWAHOGKJSA-N
XLogP6.88
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3117869
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 94845074
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-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 6307723
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617952
methyl 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110529867
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276625
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 5229039
N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6066301
N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 5334769

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (CID 110510761) is N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is CCCCCCCCCOc1ccc(/C=N\Nc2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is JDWVNWUQLYRYIT-BWAHOGKJSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-3-4-5-6-7-8-11-16-29-21-15-14-19(17-22(21)28-2)18-25-27-24-26-20-12-9-10-13-23(20)30-24/h9-10,12-15,17-18H,3-8,11,16H2,1-2H3,(H,26,27)/b25-18-.
What are the key properties of N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 425.60 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 110510761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).