N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide

C18H18N4OS — CID 95733400

IUPACN-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide
SMILESCC/C(C)=N/Nc1nc2cc(NC(=O)c3ccccc3)ccc2s1
InChIInChI=1S/C18H18N4OS/c1-3-12(2)21-22-18-20-15-11-14(9-10-16(15)24-18)19-17(23)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,19,23)(H,20,22)/b21-12+
InChIKeyWJQRUNXZGGBHOM-CIAFOILYSA-N
MW338.44 g/mol
LogP4.75
Rot. Bonds5

About N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide

N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide (PubChem CID 95733400) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide
PubChem CID95733400
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide
SMILESCC/C(C)=N/Nc1nc2cc(NC(=O)c3ccccc3)ccc2s1
InChIInChI=1S/C18H18N4OS/c1-3-12(2)21-22-18-20-15-11-14(9-10-16(15)24-18)19-17(23)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,19,23)(H,20,22)/b21-12+
InChIKeyWJQRUNXZGGBHOM-CIAFOILYSA-N
XLogP4.75
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.75
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-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
CID 50882033
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-3-chlorobenzamide
CID 50881984
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]benzamide
CID 50882100
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-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-methylpropanamide
CID 95733392
3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide
CID 50882010
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide
CID 50882223
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]butanamide
CID 50882149
N-(2-acetamido-1,3-benzothiazol-5-yl)-3-chlorobenzamide
CID 46328625
N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-5-yl]benzamide
CID 50882099
ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate
CID 46385400

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide?
The IUPAC name of N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide (CID 95733400) is N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide.
What is the SMILES notation for N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide?
The canonical SMILES for N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide is CC/C(C)=N/Nc1nc2cc(NC(=O)c3ccccc3)ccc2s1.
What is the InChIKey of N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide?
The InChIKey is WJQRUNXZGGBHOM-CIAFOILYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-3-12(2)21-22-18-20-15-11-14(9-10-16(15)24-18)19-17(23)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,19,23)(H,20,22)/b21-12+.
What are the key properties of N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide?
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide has a molecular weight of 338.44 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide is sourced from PubChem (CID 95733400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).