2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide

C15H12BrN3OS — CID 6900940

IUPAC2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
SMILESCn1/c(=N/NC(=O)c2ccccc2Br)sc2ccccc21
InChIInChI=1S/C15H12BrN3OS/c1-19-12-8-4-5-9-13(12)21-15(19)18-17-14(20)10-6-2-3-7-11(10)16/h2-9H,1H3,(H,17,20)/b18-15-
InChIKeyPGGXXGQFUOASSI-SDXDJHTJSA-N
MW362.25 g/mol
LogP3.25
Rot. Bonds2

About 2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide

2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide (PubChem CID 6900940) has the molecular formula C15H12BrN3OS and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
PubChem CID6900940
Molecular FormulaC15H12BrN3OS
Molecular Weight362.25 g/mol
Exact Mass360.99
IUPAC Name2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
SMILESCn1/c(=N/NC(=O)c2ccccc2Br)sc2ccccc21
InChIInChI=1S/C15H12BrN3OS/c1-19-12-8-4-5-9-13(12)21-15(19)18-17-14(20)10-6-2-3-7-11(10)16/h2-9H,1H3,(H,17,20)/b18-15-
InChIKeyPGGXXGQFUOASSI-SDXDJHTJSA-N
XLogP3.25
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide (CID 6900940) is 2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide is Cn1/c(=N/NC(=O)c2ccccc2Br)sc2ccccc21.
What is the InChIKey of 2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
The InChIKey is PGGXXGQFUOASSI-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H12BrN3OS/c1-19-12-8-4-5-9-13(12)21-15(19)18-17-14(20)10-6-2-3-7-11(10)16/h2-9H,1H3,(H,17,20)/b18-15-.
What are the key properties of 2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide has a molecular weight of 362.25 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide is sourced from PubChem (CID 6900940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).