(2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide

C18H17N5O2S — CID 136882590

IUPAC(2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide
SMILESCC(=N/Nc1nc2ccc(C)cc2s1)/C(=N\O)C(=O)Nc1ccccc1
InChIInChI=1S/C18H17N5O2S/c1-11-8-9-14-15(10-11)26-18(20-14)22-21-12(2)16(23-25)17(24)19-13-6-4-3-5-7-13/h3-10,25H,1-2H3,(H,19,24)(H,20,22)/b21-12-,23-16+
InChIKeyAUHJILWJFIBQFB-SFJZPZSVSA-N
MW367.43 g/mol
LogP3.86
Rot. Bonds5

About (2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide

(2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide (PubChem CID 136882590) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is (2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide.

Molecular Properties

Compound Name(2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide
PubChem CID136882590
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name(2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide
SMILESCC(=N/Nc1nc2ccc(C)cc2s1)/C(=N\O)C(=O)Nc1ccccc1
InChIInChI=1S/C18H17N5O2S/c1-11-8-9-14-15(10-11)26-18(20-14)22-21-12(2)16(23-25)17(24)19-13-6-4-3-5-7-13/h3-10,25H,1-2H3,(H,19,24)(H,20,22)/b21-12-,23-16+
InChIKeyAUHJILWJFIBQFB-SFJZPZSVSA-N
XLogP3.86
TPSA98.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50882316
3,5-diacetamido-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983210
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]benzamide
CID 50882100
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
4-(carbamoylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 78768294
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide
CID 95733400
6-methyl-N-(methyldiazenyl)-1,3-benzothiazol-2-amine
CID 19154621
6-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 31809959
1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539
2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide
CID 4126605
2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7578603

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide?
The IUPAC name of (2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide (CID 136882590) is (2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide.
What is the SMILES notation for (2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide?
The canonical SMILES for (2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide is CC(=N/Nc1nc2ccc(C)cc2s1)/C(=N\O)C(=O)Nc1ccccc1.
What is the InChIKey of (2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide?
The InChIKey is AUHJILWJFIBQFB-SFJZPZSVSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-11-8-9-14-15(10-11)26-18(20-14)22-21-12(2)16(23-25)17(24)19-13-6-4-3-5-7-13/h3-10,25H,1-2H3,(H,19,24)(H,20,22)/b21-12-,23-16+.
What are the key properties of (2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide?
(2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide has a molecular weight of 367.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-hydroxyimino-3-[(6-methyl-1,3-benzothiazol-2-yl)hydrazinylidene]-N-phenylbutanamide is sourced from PubChem (CID 136882590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).