N-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline

C15H16N2O2S — CID 98650629

IUPACN-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline
SMILESO=S1(=O)C/C(=N/Nc2ccccc2)[C@H]2[C@H]1[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H16N2O2S/c18-20(19)9-13(17-16-12-4-2-1-3-5-12)14-10-6-7-11(8-10)15(14)20/h1-7,10-11,14-16H,8-9H2/b17-13-/t10-,11-,14+,15-/m1/s1
InChIKeyHPCDIHLTINGUQN-UDDWUEADSA-N
MW288.37 g/mol
LogP2.07
Rot. Bonds2

About N-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline

N-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline (PubChem CID 98650629) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline.

Molecular Properties

Compound NameN-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline
PubChem CID98650629
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline
SMILESO=S1(=O)C/C(=N/Nc2ccccc2)[C@H]2[C@H]1[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H16N2O2S/c18-20(19)9-13(17-16-12-4-2-1-3-5-12)14-10-6-7-11(8-10)15(14)20/h1-7,10-11,14-16H,8-9H2/b17-13-/t10-,11-,14+,15-/m1/s1
InChIKeyHPCDIHLTINGUQN-UDDWUEADSA-N
XLogP2.07
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline?
The IUPAC name of N-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline (CID 98650629) is N-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline.
What is the SMILES notation for N-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline?
The canonical SMILES for N-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline is O=S1(=O)C/C(=N/Nc2ccccc2)[C@H]2[C@H]1[C@@H]1C=C[C@@H]2C1.
What is the InChIKey of N-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline?
The InChIKey is HPCDIHLTINGUQN-UDDWUEADSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-20(19)9-13(17-16-12-4-2-1-3-5-12)14-10-6-7-11(8-10)15(14)20/h1-7,10-11,14-16H,8-9H2/b17-13-/t10-,11-,14+,15-/m1/s1.
What are the key properties of N-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline?
N-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline has a molecular weight of 288.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1S,2R,6S,7S)-3,3-dioxo-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ylidene]amino]aniline is sourced from PubChem (CID 98650629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).