3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide

C18H17BrN4OS — CID 50882010

IUPAC3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide
SMILESCC/C(C)=N\Nc1nc2ccc(NC(=O)c3cccc(Br)c3)cc2s1
InChIInChI=1S/C18H17BrN4OS/c1-3-11(2)22-23-18-21-15-8-7-14(10-16(15)25-18)20-17(24)12-5-4-6-13(19)9-12/h4-10H,3H2,1-2H3,(H,20,24)(H,21,23)/b22-11-
InChIKeyCYETVBKTJVYYFV-JJFYIABZSA-N
MW417.33 g/mol
LogP5.51
Rot. Bonds5

About 3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide

3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide (PubChem CID 50882010) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is 3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide
PubChem CID50882010
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide
SMILESCC/C(C)=N\Nc1nc2ccc(NC(=O)c3cccc(Br)c3)cc2s1
InChIInChI=1S/C18H17BrN4OS/c1-3-11(2)22-23-18-21-15-8-7-14(10-16(15)25-18)20-17(24)12-5-4-6-13(19)9-12/h4-10H,3H2,1-2H3,(H,20,24)(H,21,23)/b22-11-
InChIKeyCYETVBKTJVYYFV-JJFYIABZSA-N
XLogP5.51
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide
CID 95733400
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-3-chlorobenzamide
CID 50881984
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]butanamide
CID 50882149
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
CID 50882033
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide
CID 95733411
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]furan-2-carboxamide
CID 95733393
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50882316
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-methylpropanamide
CID 95733392
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]benzamide
CID 50882100
N-(3-bromophenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 126196449
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(ethylsulfamoyl)benzamide
CID 55768437
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17336201

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide (CID 50882010) is 3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide is CC/C(C)=N\Nc1nc2ccc(NC(=O)c3cccc(Br)c3)cc2s1.
What is the InChIKey of 3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is CYETVBKTJVYYFV-JJFYIABZSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-3-11(2)22-23-18-21-15-8-7-14(10-16(15)25-18)20-17(24)12-5-4-6-13(19)9-12/h4-10H,3H2,1-2H3,(H,20,24)(H,21,23)/b22-11-.
What are the key properties of 3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide?
3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 417.33 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 50882010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).