N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide

C17H16BrClN4O2S — CID 91680976

IUPACN-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(Br)c2nc(NN)sc2c1
InChIInChI=1S/C17H16BrClN4O2S/c1-17(2,25-11-5-3-9(19)4-6-11)15(24)21-10-7-12(18)14-13(8-10)26-16(22-14)23-20/h3-8H,20H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyHGCQZQCRFJNJHW-UHFFFAOYSA-N
MW455.77 g/mol
LogP4.79
Rot. Bonds5

About N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide

N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide (PubChem CID 91680976) has the molecular formula C17H16BrClN4O2S and a molecular weight of 455.77 g/mol. Its IUPAC name is N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
PubChem CID91680976
Molecular FormulaC17H16BrClN4O2S
Molecular Weight455.77 g/mol
Exact Mass453.99
IUPAC NameN-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(Br)c2nc(NN)sc2c1
InChIInChI=1S/C17H16BrClN4O2S/c1-17(2,25-11-5-3-9(19)4-6-11)15(24)21-10-7-12(18)14-13(8-10)26-16(22-14)23-20/h3-8H,20H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyHGCQZQCRFJNJHW-UHFFFAOYSA-N
XLogP4.79
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.77
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide?
The IUPAC name of N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide (CID 91680976) is N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide?
The canonical SMILES for N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(Br)c2nc(NN)sc2c1.
What is the InChIKey of N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide?
The InChIKey is HGCQZQCRFJNJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN4O2S/c1-17(2,25-11-5-3-9(19)4-6-11)15(24)21-10-7-12(18)14-13(8-10)26-16(22-14)23-20/h3-8H,20H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide?
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide has a molecular weight of 455.77 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 91680976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).