6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one

C11H12ClFN2O2S — CID 66954769

IUPAC6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(F)c(NCC(O)CCl)cc2N1
InChIInChI=1S/C11H12ClFN2O2S/c12-3-6(16)4-14-8-2-9-10(1-7(8)13)18-5-11(17)15-9/h1-2,6,14,16H,3-5H2,(H,15,17)
InChIKeyLQVFRGCJMMFZSA-UHFFFAOYSA-N
MW290.75 g/mol
LogP1.88
Rot. Bonds4

About 6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one

6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one (PubChem CID 66954769) has the molecular formula C11H12ClFN2O2S and a molecular weight of 290.75 g/mol. Its IUPAC name is 6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one
PubChem CID66954769
Molecular FormulaC11H12ClFN2O2S
Molecular Weight290.75 g/mol
Exact Mass290.03
IUPAC Name6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(F)c(NCC(O)CCl)cc2N1
InChIInChI=1S/C11H12ClFN2O2S/c12-3-6(16)4-14-8-2-9-10(1-7(8)13)18-5-11(17)15-9/h1-2,6,14,16H,3-5H2,(H,15,17)
InChIKeyLQVFRGCJMMFZSA-UHFFFAOYSA-N
XLogP1.88
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one (CID 66954769) is 6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one is O=C1CSc2cc(F)c(NCC(O)CCl)cc2N1.
What is the InChIKey of 6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one?
The InChIKey is LQVFRGCJMMFZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O2S/c12-3-6(16)4-14-8-2-9-10(1-7(8)13)18-5-11(17)15-9/h1-2,6,14,16H,3-5H2,(H,15,17).
What are the key properties of 6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one?
6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one has a molecular weight of 290.75 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-hydroxypropyl)amino]-7-fluoro-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 66954769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).