4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol

C22H18N4O4S — CID 135588529

IUPAC4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol
SMILESCc1ccc2c(c1)s/c(=N\N=C\c1cc([N+](=O)[O-])c(O)cc1O)n2Cc1ccccc1
InChIInChI=1S/C22H18N4O4S/c1-14-7-8-17-21(9-14)31-22(25(17)13-15-5-3-2-4-6-15)24-23-12-16-10-18(26(29)30)20(28)11-19(16)27/h2-12,27-28H,13H2,1H3/b23-12+,24-22-
InChIKeyFVUZMFRETSDKBJ-ALGVYFQASA-N
MW434.48 g/mol
LogP4.31
Rot. Bonds5

About 4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol

4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol (PubChem CID 135588529) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol
PubChem CID135588529
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol
SMILESCc1ccc2c(c1)s/c(=N\N=C\c1cc([N+](=O)[O-])c(O)cc1O)n2Cc1ccccc1
InChIInChI=1S/C22H18N4O4S/c1-14-7-8-17-21(9-14)31-22(25(17)13-15-5-3-2-4-6-15)24-23-12-16-10-18(26(29)30)20(28)11-19(16)27/h2-12,27-28H,13H2,1H3/b23-12+,24-22-
InChIKeyFVUZMFRETSDKBJ-ALGVYFQASA-N
XLogP4.31
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol
CID 171978648
2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135642956
(Z)-3-benzyl-6-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-imine
CID 7312942
3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181
N-[(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide
CID 5063420
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-3-phenylpropanamide
CID 4227838
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
CID 43937668
2-(3-methylphenyl)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945161
4-benzyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4123898
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 136786960

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol?
The IUPAC name of 4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol (CID 135588529) is 4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol?
The canonical SMILES for 4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol is Cc1ccc2c(c1)s/c(=N\N=C\c1cc([N+](=O)[O-])c(O)cc1O)n2Cc1ccccc1.
What is the InChIKey of 4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol?
The InChIKey is FVUZMFRETSDKBJ-ALGVYFQASA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-14-7-8-17-21(9-14)31-22(25(17)13-15-5-3-2-4-6-15)24-23-12-16-10-18(26(29)30)20(28)11-19(16)27/h2-12,27-28H,13H2,1H3/b23-12+,24-22-.
What are the key properties of 4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol?
4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol has a molecular weight of 434.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol is sourced from PubChem (CID 135588529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).