2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide

C17H14ClF2N3O2S — CID 173112054

IUPAC2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide
SMILESCC(C(N)=NO)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
InChIInChI=1S/C17H14ClF2N3O2S/c1-8(17(21)23-24)15-10(19)3-4-12(16(15)20)25-7-14-22-11-6-9(18)2-5-13(11)26-14/h2-6,8,24H,7H2,1H3,(H2,21,23)
InChIKeyAYQQWDPUPXMGTM-UHFFFAOYSA-N
MW397.83 g/mol
LogP4.66
Rot. Bonds5

About 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide

2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide (PubChem CID 173112054) has the molecular formula C17H14ClF2N3O2S and a molecular weight of 397.83 g/mol. Its IUPAC name is 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide
PubChem CID173112054
Molecular FormulaC17H14ClF2N3O2S
Molecular Weight397.83 g/mol
Exact Mass397.05
IUPAC Name2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide
SMILESCC(C(N)=NO)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
InChIInChI=1S/C17H14ClF2N3O2S/c1-8(17(21)23-24)15-10(19)3-4-12(16(15)20)25-7-14-22-11-6-9(18)2-5-13(11)26-14/h2-6,8,24H,7H2,1H3,(H2,21,23)
InChIKeyAYQQWDPUPXMGTM-UHFFFAOYSA-N
XLogP4.66
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide?
The IUPAC name of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide (CID 173112054) is 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide is CC(C(N)=NO)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F.
What is the InChIKey of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide?
The InChIKey is AYQQWDPUPXMGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O2S/c1-8(17(21)23-24)15-10(19)3-4-12(16(15)20)25-7-14-22-11-6-9(18)2-5-13(11)26-14/h2-6,8,24H,7H2,1H3,(H2,21,23).
What are the key properties of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide?
2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide has a molecular weight of 397.83 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorophenyl]-N'-hydroxypropanimidamide is sourced from PubChem (CID 173112054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).