2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone

C24H28N4O3S — CID 16555935

IUPAC2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCCOc1cc(/C=N/N=c2\sc3ccccc3n2C)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C24H28N4O3S/c1-3-30-21-15-18(11-12-20(21)31-17-23(29)28-13-7-4-8-14-28)16-25-26-24-27(2)19-9-5-6-10-22(19)32-24/h5-6,9-12,15-16H,3-4,7-8,13-14,17H2,1-2H3/b25-16+,26-24-
InChIKeyLIVKGTXVBGVOKN-YJBIHYNGSA-N
MW452.58 g/mol
LogP3.96
Rot. Bonds7

About 2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone

2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 16555935) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID16555935
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCCOc1cc(/C=N/N=c2\sc3ccccc3n2C)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C24H28N4O3S/c1-3-30-21-15-18(11-12-20(21)31-17-23(29)28-13-7-4-8-14-28)16-25-26-24-27(2)19-9-5-6-10-22(19)32-24/h5-6,9-12,15-16H,3-4,7-8,13-14,17H2,1-2H3/b25-16+,26-24-
InChIKeyLIVKGTXVBGVOKN-YJBIHYNGSA-N
XLogP3.96
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol
CID 50990681
2-[4-[(Z)-benzimidazol-1-yliminomethyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 9023964
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 1345587
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 91689789
N-benzyl-N'-[(Z)-[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126165638
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 7934486
N-cyclopropyl-N'-[(Z)-[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126267752
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 46823944
2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135615987
2-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218
N-[2,6-di(propan-2-yl)phenyl]-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 26102370

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone (CID 16555935) is 2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone is CCOc1cc(/C=N/N=c2\sc3ccccc3n2C)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is LIVKGTXVBGVOKN-YJBIHYNGSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-3-30-21-15-18(11-12-20(21)31-17-23(29)28-13-7-4-8-14-28)16-25-26-24-27(2)19-9-5-6-10-22(19)32-24/h5-6,9-12,15-16H,3-4,7-8,13-14,17H2,1-2H3/b25-16+,26-24-.
What are the key properties of 2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone?
2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 452.58 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 16555935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).