(4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione

C20H16N4O3S — CID 98388762

IUPAC(4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione
SMILESCc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3s2)/C(=N/N)C1=O
InChIInChI=1S/C20H16N4O3S/c1-10-6-5-7-11(2)16(10)24-19(26)15(23-21)14(17(25)20(24)27)18-22-12-8-3-4-9-13(12)28-18/h3-9,14H,21H2,1-2H3/b23-15-/t14-/m1/s1
InChIKeyZAQWKRIDRLFICA-AMIRFAGSSA-N
MW392.44 g/mol
LogP2.45
Rot. Bonds2

About (4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione

(4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione (PubChem CID 98388762) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione.

Molecular Properties

Compound Name(4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione
PubChem CID98388762
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name(4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione
SMILESCc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3s2)/C(=N/N)C1=O
InChIInChI=1S/C20H16N4O3S/c1-10-6-5-7-11(2)16(10)24-19(26)15(23-21)14(17(25)20(24)27)18-22-12-8-3-4-9-13(12)28-18/h3-9,14H,21H2,1-2H3/b23-15-/t14-/m1/s1
InChIKeyZAQWKRIDRLFICA-AMIRFAGSSA-N
XLogP2.45
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea
CID 98553815
2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione
CID 3124710
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one
CID 135872855
2-(3-methyloxiran-2-yl)-1,3-benzothiazole
CID 72744188
(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 51531972
5-(1,3-benzothiazol-2-yl)-1-methylpyrrolidin-2-one
CID 132524174
4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one
CID 88599524
2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 35306084
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
CID 98388884
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one
CID 9170768

Frequently Asked Questions

What is the IUPAC name of (4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione?
The IUPAC name of (4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione (CID 98388762) is (4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione.
What is the SMILES notation for (4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione?
The canonical SMILES for (4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione is Cc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3s2)/C(=N/N)C1=O.
What is the InChIKey of (4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione?
The InChIKey is ZAQWKRIDRLFICA-AMIRFAGSSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-10-6-5-7-11(2)16(10)24-19(26)15(23-21)14(17(25)20(24)27)18-22-12-8-3-4-9-13(12)28-18/h3-9,14H,21H2,1-2H3/b23-15-/t14-/m1/s1.
What are the key properties of (4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione?
(4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione has a molecular weight of 392.44 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione is sourced from PubChem (CID 98388762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).