2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol

C29H37N3OS — CID 137167290

IUPAC2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol
SMILESCCCC1CCC(c2ccc(O)c(/C=N/N(c3nc4ccccc4s3)C3CCCCC3)c2)CC1
InChIInChI=1S/C29H37N3OS/c1-2-8-21-13-15-22(16-14-21)23-17-18-27(33)24(19-23)20-30-32(25-9-4-3-5-10-25)29-31-26-11-6-7-12-28(26)34-29/h6-7,11-12,17-22,25,33H,2-5,8-10,13-16H2,1H3/b30-20+
InChIKeyFLOUDZLEZDAGJC-TWKHWXDSSA-N
MW475.70 g/mol
LogP8.25
Rot. Bonds7

About 2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol

2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol (PubChem CID 137167290) has the molecular formula C29H37N3OS and a molecular weight of 475.70 g/mol. Its IUPAC name is 2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol.

Molecular Properties

Compound Name2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol
PubChem CID137167290
Molecular FormulaC29H37N3OS
Molecular Weight475.70 g/mol
Exact Mass475.27
IUPAC Name2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol
SMILESCCCC1CCC(c2ccc(O)c(/C=N/N(c3nc4ccccc4s3)C3CCCCC3)c2)CC1
InChIInChI=1S/C29H37N3OS/c1-2-8-21-13-15-22(16-14-21)23-17-18-27(33)24(19-23)20-30-32(25-9-4-3-5-10-25)29-31-26-11-6-7-12-28(26)34-29/h6-7,11-12,17-22,25,33H,2-5,8-10,13-16H2,1H3/b30-20+
InChIKeyFLOUDZLEZDAGJC-TWKHWXDSSA-N
XLogP8.25
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 58.25
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol?
The IUPAC name of 2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol (CID 137167290) is 2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol.
What is the SMILES notation for 2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol?
The canonical SMILES for 2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol is CCCC1CCC(c2ccc(O)c(/C=N/N(c3nc4ccccc4s3)C3CCCCC3)c2)CC1.
What is the InChIKey of 2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol?
The InChIKey is FLOUDZLEZDAGJC-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H37N3OS/c1-2-8-21-13-15-22(16-14-21)23-17-18-27(33)24(19-23)20-30-32(25-9-4-3-5-10-25)29-31-26-11-6-7-12-28(26)34-29/h6-7,11-12,17-22,25,33H,2-5,8-10,13-16H2,1H3/b30-20+.
What are the key properties of 2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol?
2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol has a molecular weight of 475.70 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol is sourced from PubChem (CID 137167290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).