1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one

C21H18FN3O5S — CID 135444741

IUPAC1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIInChI=1S/C21H18FN3O5S/c22-12-3-6-16-14(9-12)19(27)18(21(28)25(16)8-7-11-1-2-11)20-23-15-5-4-13(26)10-17(15)31(29,30)24-20/h3-6,9-11,26-27H,1-2,7-8H2,(H,23,24)
InChIKeyHZLKEHOLGHXNPT-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.91
Rot. Bonds4

About 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one

1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one (PubChem CID 135444741) has the molecular formula C21H18FN3O5S and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one
PubChem CID135444741
Molecular FormulaC21H18FN3O5S
Molecular Weight443.46 g/mol
Exact Mass443.10
IUPAC Name1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIInChI=1S/C21H18FN3O5S/c22-12-3-6-16-14(9-12)19(27)18(21(28)25(16)8-7-11-1-2-11)20-23-15-5-4-13(26)10-17(15)31(29,30)24-20/h3-6,9-11,26-27H,1-2,7-8H2,(H,23,24)
InChIKeyHZLKEHOLGHXNPT-UHFFFAOYSA-N
XLogP2.91
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one?
The IUPAC name of 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one (CID 135444741) is 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one.
What is the SMILES notation for 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one?
The canonical SMILES for 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one is O=c1c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1.
What is the InChIKey of 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one?
The InChIKey is HZLKEHOLGHXNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5S/c22-12-3-6-16-14(9-12)19(27)18(21(28)25(16)8-7-11-1-2-11)20-23-15-5-4-13(26)10-17(15)31(29,30)24-20/h3-6,9-11,26-27H,1-2,7-8H2,(H,23,24).
What are the key properties of 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one?
1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one has a molecular weight of 443.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one is sourced from PubChem (CID 135444741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).