N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine

C22H27N3S — CID 129146487

IUPACN-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine
SMILESCCCCC(C)N(/N=C/c1cc(C)ccc1C)c1nc2ccccc2s1
InChIInChI=1S/C22H27N3S/c1-5-6-9-18(4)25(22-24-20-10-7-8-11-21(20)26-22)23-15-19-14-16(2)12-13-17(19)3/h7-8,10-15,18H,5-6,9H2,1-4H3/b23-15+
InChIKeyWIPKZCIDLHWMGW-HZHRSRAPSA-N
MW365.55 g/mol
LogP6.33
Rot. Bonds7

About N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine

N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine (PubChem CID 129146487) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine
PubChem CID129146487
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC NameN-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine
SMILESCCCCC(C)N(/N=C/c1cc(C)ccc1C)c1nc2ccccc2s1
InChIInChI=1S/C22H27N3S/c1-5-6-9-18(4)25(22-24-20-10-7-8-11-21(20)26-22)23-15-19-14-16(2)12-13-17(19)3/h7-8,10-15,18H,5-6,9H2,1-4H3/b23-15+
InChIKeyWIPKZCIDLHWMGW-HZHRSRAPSA-N
XLogP6.33
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.55
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine (CID 129146487) is N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine is CCCCC(C)N(/N=C/c1cc(C)ccc1C)c1nc2ccccc2s1.
What is the InChIKey of N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine?
The InChIKey is WIPKZCIDLHWMGW-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H27N3S/c1-5-6-9-18(4)25(22-24-20-10-7-8-11-21(20)26-22)23-15-19-14-16(2)12-13-17(19)3/h7-8,10-15,18H,5-6,9H2,1-4H3/b23-15+.
What are the key properties of N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine?
N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine has a molecular weight of 365.55 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 129146487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).