N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine

C16H11F2N3S — CID 176799727

IUPACN-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine
SMILESFc1cc(F)c2nc(N/N=C3\CCc4ccccc43)sc2c1
InChIInChI=1S/C16H11F2N3S/c17-10-7-12(18)15-14(8-10)22-16(19-15)21-20-13-6-5-9-3-1-2-4-11(9)13/h1-4,7-8H,5-6H2,(H,19,21)/b20-13+
InChIKeyMHHQYNTUCCFODF-DEDYPNTBSA-N
MW315.35 g/mol
LogP4.34
Rot. Bonds2

About N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine

N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine (PubChem CID 176799727) has the molecular formula C16H11F2N3S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine
PubChem CID176799727
Molecular FormulaC16H11F2N3S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC NameN-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine
SMILESFc1cc(F)c2nc(N/N=C3\CCc4ccccc43)sc2c1
InChIInChI=1S/C16H11F2N3S/c17-10-7-12(18)15-14(8-10)22-16(19-15)21-20-13-6-5-9-3-1-2-4-11(9)13/h1-4,7-8H,5-6H2,(H,19,21)/b20-13+
InChIKeyMHHQYNTUCCFODF-DEDYPNTBSA-N
XLogP4.34
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 54.34
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)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine (CID 176799727) is N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine is Fc1cc(F)c2nc(N/N=C3\CCc4ccccc43)sc2c1.
What is the InChIKey of N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine?
The InChIKey is MHHQYNTUCCFODF-DEDYPNTBSA-N. The full InChI is InChI=1S/C16H11F2N3S/c17-10-7-12(18)15-14(8-10)22-16(19-15)21-20-13-6-5-9-3-1-2-4-11(9)13/h1-4,7-8H,5-6H2,(H,19,21)/b20-13+.
What are the key properties of N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine?
N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine has a molecular weight of 315.35 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3-dihydroinden-1-ylideneamino]-4,6-difluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 176799727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).