2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol

C22H19N3OS — CID 135642956

IUPAC2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
SMILESCc1ccc2c(c1)s/c(=N/N=C/c1ccccc1O)n2Cc1ccccc1
InChIInChI=1S/C22H19N3OS/c1-16-11-12-19-21(13-16)27-22(25(19)15-17-7-3-2-4-8-17)24-23-14-18-9-5-6-10-20(18)26/h2-14,26H,15H2,1H3/b23-14+,24-22+
InChIKeyKWNPRVGXNDZZFX-WSBZWDBJSA-N
MW373.48 g/mol
LogP4.70
Rot. Bonds4

About 2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol

2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol (PubChem CID 135642956) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
PubChem CID135642956
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
SMILESCc1ccc2c(c1)s/c(=N/N=C/c1ccccc1O)n2Cc1ccccc1
InChIInChI=1S/C22H19N3OS/c1-16-11-12-19-21(13-16)27-22(25(19)15-17-7-3-2-4-8-17)24-23-14-18-9-5-6-10-20(18)26/h2-14,26H,15H2,1H3/b23-14+,24-22+
InChIKeyKWNPRVGXNDZZFX-WSBZWDBJSA-N
XLogP4.70
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-benzyl-6-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-imine
CID 7312942
4-[(Z)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol
CID 171978648
4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol
CID 135588529
2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol
CID 135618877
3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-3-phenylpropanamide
CID 4227838
3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 136802312
4-benzyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4123898
2-[(Z)-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136911200
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 5073898
2-[(E)-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135684010
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 4650559

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol (CID 135642956) is 2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol is Cc1ccc2c(c1)s/c(=N/N=C/c1ccccc1O)n2Cc1ccccc1.
What is the InChIKey of 2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?
The InChIKey is KWNPRVGXNDZZFX-WSBZWDBJSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-16-11-12-19-21(13-16)27-22(25(19)15-17-7-3-2-4-8-17)24-23-14-18-9-5-6-10-20(18)26/h2-14,26H,15H2,1H3/b23-14+,24-22+.
What are the key properties of 2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?
2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol has a molecular weight of 373.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135642956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).