3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide

C15H11F2N3O2S — CID 46236611

IUPAC3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCc2nc3cc(N)ccc3s2)c1F
InChIInChI=1S/C15H11F2N3O2S/c16-8-2-3-10(14(17)13(8)15(19)21)22-6-12-20-9-5-7(18)1-4-11(9)23-12/h1-5H,6,18H2,(H2,19,21)
InChIKeyDMMJZTANRQZYGQ-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.83
Rot. Bonds4

About 3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide

3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide (PubChem CID 46236611) has the molecular formula C15H11F2N3O2S and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide
PubChem CID46236611
Molecular FormulaC15H11F2N3O2S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCc2nc3cc(N)ccc3s2)c1F
InChIInChI=1S/C15H11F2N3O2S/c16-8-2-3-10(14(17)13(8)15(19)21)22-6-12-20-9-5-7(18)1-4-11(9)23-12/h1-5H,6,18H2,(H2,19,21)
InChIKeyDMMJZTANRQZYGQ-UHFFFAOYSA-N
XLogP2.83
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide (CID 46236611) is 3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide is NC(=O)c1c(F)ccc(OCc2nc3cc(N)ccc3s2)c1F.
What is the InChIKey of 3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide?
The InChIKey is DMMJZTANRQZYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O2S/c16-8-2-3-10(14(17)13(8)15(19)21)22-6-12-20-9-5-7(18)1-4-11(9)23-12/h1-5H,6,18H2,(H2,19,21).
What are the key properties of 3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide?
3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide has a molecular weight of 335.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 46236611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).