N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine

C16H13N3S — CID 6896527

IUPACN-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine
SMILESC(=C/c1ccccc1)\C=N\Nc1nc2ccccc2s1
InChIInChI=1S/C16H13N3S/c1-2-7-13(8-3-1)9-6-12-17-19-16-18-14-10-4-5-11-15(14)20-16/h1-12H,(H,18,19)/b9-6+,17-12+
InChIKeyJUFTZTOABUZIDE-YIERNNEGSA-N
MW279.37 g/mol
LogP4.41
Rot. Bonds4

About N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine

N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine (PubChem CID 6896527) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine
PubChem CID6896527
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC NameN-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine
SMILESC(=C/c1ccccc1)\C=N\Nc1nc2ccccc2s1
InChIInChI=1S/C16H13N3S/c1-2-7-13(8-3-1)9-6-12-17-19-16-18-14-10-4-5-11-15(14)20-16/h1-12H,(H,18,19)/b9-6+,17-12+
InChIKeyJUFTZTOABUZIDE-YIERNNEGSA-N
XLogP4.41
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
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)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine (CID 6896527) is N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine is C(=C/c1ccccc1)\C=N\Nc1nc2ccccc2s1.
What is the InChIKey of N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine?
The InChIKey is JUFTZTOABUZIDE-YIERNNEGSA-N. The full InChI is InChI=1S/C16H13N3S/c1-2-7-13(8-3-1)9-6-12-17-19-16-18-14-10-4-5-11-15(14)20-16/h1-12H,(H,18,19)/b9-6+,17-12+.
What are the key properties of N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine?
N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine has a molecular weight of 279.37 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6896527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).