6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine

C14H16FN3S — CID 154953184

IUPAC6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine
SMILESC/C(=C\C=N\C(C)C)Nc1cc2ncsc2cc1F
InChIInChI=1S/C14H16FN3S/c1-9(2)16-5-4-10(3)18-12-7-13-14(6-11(12)15)19-8-17-13/h4-9,18H,1-3H3/b10-4+,16-5+
InChIKeyITJOANOZSHCFDY-RQQSQNEDSA-N
MW277.37 g/mol
LogP4.23
Rot. Bonds4

About 6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine

6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine (PubChem CID 154953184) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine
PubChem CID154953184
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine
SMILESC/C(=C\C=N\C(C)C)Nc1cc2ncsc2cc1F
InChIInChI=1S/C14H16FN3S/c1-9(2)16-5-4-10(3)18-12-7-13-14(6-11(12)15)19-8-17-13/h4-9,18H,1-3H3/b10-4+,16-5+
InChIKeyITJOANOZSHCFDY-RQQSQNEDSA-N
XLogP4.23
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of 6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine (CID 154953184) is 6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for 6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for 6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine is C/C(=C\C=N\C(C)C)Nc1cc2ncsc2cc1F.
What is the InChIKey of 6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine?
The InChIKey is ITJOANOZSHCFDY-RQQSQNEDSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-9(2)16-5-4-10(3)18-12-7-13-14(6-11(12)15)19-8-17-13/h4-9,18H,1-3H3/b10-4+,16-5+.
What are the key properties of 6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine?
6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine has a molecular weight of 277.37 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(E)-4-propan-2-yliminobut-2-en-2-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 154953184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).