4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide

C23H19BrN6O3S — CID 59011410

IUPAC4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide
SMILESCONC(=O)c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(Br)c1
InChIInChI=1S/C23H19BrN6O3S/c1-12(31)26-23-27-17-7-6-15-19(14-4-3-9-25-11-14)28-30(20(15)21(17)34-23)18-8-5-13(10-16(18)24)22(32)29-33-2/h3-5,8-11H,6-7H2,1-2H3,(H,29,32)(H,26,27,31)
InChIKeyBGQZFSGSZDBJLG-UHFFFAOYSA-N
MW539.42 g/mol
LogP4.17
Rot. Bonds5

About 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide (PubChem CID 59011410) has the molecular formula C23H19BrN6O3S and a molecular weight of 539.42 g/mol. Its IUPAC name is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide.

Molecular Properties

Compound Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide
PubChem CID59011410
Molecular FormulaC23H19BrN6O3S
Molecular Weight539.42 g/mol
Exact Mass538.04
IUPAC Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide
SMILESCONC(=O)c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(Br)c1
InChIInChI=1S/C23H19BrN6O3S/c1-12(31)26-23-27-17-7-6-15-19(14-4-3-9-25-11-14)28-30(20(15)21(17)34-23)18-8-5-13(10-16(18)24)22(32)29-33-2/h3-5,8-11H,6-7H2,1-2H3,(H,29,32)(H,26,27,31)
InChIKeyBGQZFSGSZDBJLG-UHFFFAOYSA-N
XLogP4.17
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide?
The IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide (CID 59011410) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide.
What is the SMILES notation for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide?
The canonical SMILES for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide is CONC(=O)c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(Br)c1.
What is the InChIKey of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide?
The InChIKey is BGQZFSGSZDBJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN6O3S/c1-12(31)26-23-27-17-7-6-15-19(14-4-3-9-25-11-14)28-30(20(15)21(17)34-23)18-8-5-13(10-16(18)24)22(32)29-33-2/h3-5,8-11H,6-7H2,1-2H3,(H,29,32)(H,26,27,31).
What are the key properties of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide?
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide has a molecular weight of 539.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromo-N-methoxybenzamide is sourced from PubChem (CID 59011410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).