N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide

C22H26N4OS — CID 50882033

IUPACN-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
SMILESCC/C(C)=N\Nc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIInChI=1S/C22H26N4OS/c1-6-14(2)25-26-21-24-18-13-17(11-12-19(18)28-21)23-20(27)15-7-9-16(10-8-15)22(3,4)5/h7-13H,6H2,1-5H3,(H,23,27)(H,24,26)/b25-14-
InChIKeyVYSNAVPDBRJBJC-QFEZKATASA-N
MW394.54 g/mol
LogP6.04
Rot. Bonds5

About N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide

N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide (PubChem CID 50882033) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
PubChem CID50882033
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
SMILESCC/C(C)=N\Nc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIInChI=1S/C22H26N4OS/c1-6-14(2)25-26-21-24-18-13-17(11-12-19(18)28-21)23-20(27)15-7-9-16(10-8-15)22(3,4)5/h7-13H,6H2,1-5H3,(H,23,27)(H,24,26)/b25-14-
InChIKeyVYSNAVPDBRJBJC-QFEZKATASA-N
XLogP6.04
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 56.04
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-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-methylpropanamide
CID 95733392
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-5-yl]benzamide
CID 50882100
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
methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate
CID 11222409
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]butanamide
CID 50882149
N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46328837
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
CID 50880234

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide (CID 50882033) is N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide is CC/C(C)=N\Nc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1.
What is the InChIKey of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide?
The InChIKey is VYSNAVPDBRJBJC-QFEZKATASA-N. The full InChI is InChI=1S/C22H26N4OS/c1-6-14(2)25-26-21-24-18-13-17(11-12-19(18)28-21)23-20(27)15-7-9-16(10-8-15)22(3,4)5/h7-13H,6H2,1-5H3,(H,23,27)(H,24,26)/b25-14-.
What are the key properties of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide?
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide has a molecular weight of 394.54 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 50882033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).