N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine

C25H41N3S — CID 88711623

IUPACN-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine
SMILESCCCCCCCCCCCCCCCCC/C=N/Nc1nc2ccccc2s1
InChIInChI=1S/C25H41N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-28-25-27-23-20-17-18-21-24(23)29-25/h17-18,20-22H,2-16,19H2,1H3,(H,27,28)/b26-22+
InChIKeyUCRUTBFYNLBVPT-XTCLZLMSSA-N
MW415.69 g/mol
LogP8.96
Rot. Bonds18

About N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 88711623) has the molecular formula C25H41N3S and a molecular weight of 415.69 g/mol. Its IUPAC name is N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine
PubChem CID88711623
Molecular FormulaC25H41N3S
Molecular Weight415.69 g/mol
Exact Mass415.30
IUPAC NameN-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine
SMILESCCCCCCCCCCCCCCCCC/C=N/Nc1nc2ccccc2s1
InChIInChI=1S/C25H41N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-28-25-27-23-20-17-18-21-24(23)29-25/h17-18,20-22H,2-16,19H2,1H3,(H,27,28)/b26-22+
InChIKeyUCRUTBFYNLBVPT-XTCLZLMSSA-N
XLogP8.96
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.69
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510761
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol
CID 5409310
tetrapotassium;N-hexyl-N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-phenylmethylideneamino]-1,3-benzothiazol-2-amine
CID 172966973
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 9017119
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
3-(1,3-benzothiazol-2-ylhydrazinylidene)propane-1,2-diol
CID 2849227
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813

Frequently Asked Questions

What is the IUPAC name of N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine (CID 88711623) is N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine is CCCCCCCCCCCCCCCCC/C=N/Nc1nc2ccccc2s1.
What is the InChIKey of N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is UCRUTBFYNLBVPT-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H41N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-28-25-27-23-20-17-18-21-24(23)29-25/h17-18,20-22H,2-16,19H2,1H3,(H,27,28)/b26-22+.
What are the key properties of N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine?
N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 415.69 g/mol, XLogP of 8.96, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-octadecylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 88711623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).