4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde

C23H21BrN6O3S — CID 143550872

IUPAC4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde
SMILESC=O.CCNC(=O)c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(ON)nc2CC3)c(Br)c1
InChIInChI=1S/C22H19BrN6O2S.CH2O/c1-2-26-21(30)12-5-8-17(15(23)10-12)29-19-14(18(28-29)13-4-3-9-25-11-13)6-7-16-20(19)32-22(27-16)31-24;1-2/h3-5,8-11H,2,6-7,24H2,1H3,(H,26,30);1H2
InChIKeyLESXGFDEYVZLSY-UHFFFAOYSA-N
MW541.43 g/mol
LogP3.74
Rot. Bonds5

About 4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde

4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde (PubChem CID 143550872) has the molecular formula C23H21BrN6O3S and a molecular weight of 541.43 g/mol. Its IUPAC name is 4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde.

Molecular Properties

Compound Name4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde
PubChem CID143550872
Molecular FormulaC23H21BrN6O3S
Molecular Weight541.43 g/mol
Exact Mass540.06
IUPAC Name4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde
SMILESC=O.CCNC(=O)c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(ON)nc2CC3)c(Br)c1
InChIInChI=1S/C22H19BrN6O2S.CH2O/c1-2-26-21(30)12-5-8-17(15(23)10-12)29-19-14(18(28-29)13-4-3-9-25-11-13)6-7-16-20(19)32-22(27-16)31-24;1-2/h3-5,8-11H,2,6-7,24H2,1H3,(H,26,30);1H2
InChIKeyLESXGFDEYVZLSY-UHFFFAOYSA-N
XLogP3.74
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde?
The IUPAC name of 4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde (CID 143550872) is 4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde.
What is the SMILES notation for 4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde?
The canonical SMILES for 4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde is C=O.CCNC(=O)c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(ON)nc2CC3)c(Br)c1.
What is the InChIKey of 4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde?
The InChIKey is LESXGFDEYVZLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN6O2S.CH2O/c1-2-26-21(30)12-5-8-17(15(23)10-12)29-19-14(18(28-29)13-4-3-9-25-11-13)6-7-16-20(19)32-22(27-16)31-24;1-2/h3-5,8-11H,2,6-7,24H2,1H3,(H,26,30);1H2.
What are the key properties of 4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde?
4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde has a molecular weight of 541.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-ethylbenzamide;formaldehyde is sourced from PubChem (CID 143550872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).