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

C20H15BrN4OS — CID 91680445

IUPACN-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide
SMILESNNc1nc2c(Br)cc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2s1
InChIInChI=1S/C20H15BrN4OS/c21-16-10-15(11-17-18(16)24-20(25-22)27-17)23-19(26)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,22H2,(H,23,26)(H,24,25)
InChIKeyJXJFAFQCZBCGRL-UHFFFAOYSA-N
MW439.34 g/mol
LogP5.26
Rot. Bonds4

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

N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide (PubChem CID 91680445) has the molecular formula C20H15BrN4OS and a molecular weight of 439.34 g/mol. Its IUPAC name is N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide
PubChem CID91680445
Molecular FormulaC20H15BrN4OS
Molecular Weight439.34 g/mol
Exact Mass438.01
IUPAC NameN-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide
SMILESNNc1nc2c(Br)cc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2s1
InChIInChI=1S/C20H15BrN4OS/c21-16-10-15(11-17-18(16)24-20(25-22)27-17)23-19(26)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,22H2,(H,23,26)(H,24,25)
InChIKeyJXJFAFQCZBCGRL-UHFFFAOYSA-N
XLogP5.26
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(4-chloro-2-hydrazinyl-1,3-benzothiazol-6-yl)benzamide
CID 91680524
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-phenoxyacetamide
CID 91680875
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methoxynaphthalene-2-carboxamide
CID 91680985
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-3,5-dichloro-4-methoxybenzamide
CID 91680670
2-bromo-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)benzamide
CID 91680506
4-fluoro-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)benzamide
CID 91680520
N-(4-chloro-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-methoxybenzamide
CID 91680598
N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)-4-propan-2-ylbenzamide
CID 91680411
N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-4-phenylbenzamide
CID 91680458
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 91680976
N-(4-chloro-2-hydrazinyl-1,3-benzothiazol-6-yl)-3-methylbenzamide
CID 91680436
N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
CID 7202695

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide?
The IUPAC name of N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide (CID 91680445) is N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide.
What is the SMILES notation for N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide?
The canonical SMILES for N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide is NNc1nc2c(Br)cc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2s1.
What is the InChIKey of N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide?
The InChIKey is JXJFAFQCZBCGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4OS/c21-16-10-15(11-17-18(16)24-20(25-22)27-17)23-19(26)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,22H2,(H,23,26)(H,24,25).
What are the key properties of N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide?
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide has a molecular weight of 439.34 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide is sourced from PubChem (CID 91680445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).