N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine

C22H15N3O2S — CID 2322588

IUPACN-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESC(=NNc1nc2ccccc2s1)C1=C(c2ccccc2)Oc2ccccc2O1
InChIInChI=1S/C22H15N3O2S/c1-2-8-15(9-3-1)21-19(26-17-11-5-6-12-18(17)27-21)14-23-25-22-24-16-10-4-7-13-20(16)28-22/h1-14H,(H,24,25)
InChIKeyJLLAYDHWOPMADN-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.53
Rot. Bonds4

About N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine

N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 2322588) has the molecular formula C22H15N3O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID2322588
Molecular FormulaC22H15N3O2S
Molecular Weight385.45 g/mol
Exact Mass385.09
IUPAC NameN-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESC(=NNc1nc2ccccc2s1)C1=C(c2ccccc2)Oc2ccccc2O1
InChIInChI=1S/C22H15N3O2S/c1-2-8-15(9-3-1)21-19(26-17-11-5-6-12-18(17)27-21)14-23-25-22-24-16-10-4-7-13-20(16)28-22/h1-14H,(H,24,25)
InChIKeyJLLAYDHWOPMADN-UHFFFAOYSA-N
XLogP5.53
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.53
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-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
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
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 40650984
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137
N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 73462772
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 1396962
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol
CID 5268843

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine (CID 2322588) is N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine is C(=NNc1nc2ccccc2s1)C1=C(c2ccccc2)Oc2ccccc2O1.
What is the InChIKey of N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is JLLAYDHWOPMADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S/c1-2-8-15(9-3-1)21-19(26-17-11-5-6-12-18(17)27-21)14-23-25-22-24-16-10-4-7-13-20(16)28-22/h1-14H,(H,24,25).
What are the key properties of N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 385.45 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 2322588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).