N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide

C25H22FN3O2S — CID 44943300

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide
SMILESCc1ccc(/C=N/N(C(=O)c2ccc(OC(C)C)cc2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H22FN3O2S/c1-16(2)31-21-11-8-19(9-12-21)24(30)29(27-15-18-6-4-17(3)5-7-18)25-28-22-13-10-20(26)14-23(22)32-25/h4-16H,1-3H3/b27-15+
InChIKeyRFLMEAPEFWNVOO-JFLMPSFJSA-N
MW447.54 g/mol
LogP6.21
Rot. Bonds6

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide (PubChem CID 44943300) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide
PubChem CID44943300
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide
SMILESCc1ccc(/C=N/N(C(=O)c2ccc(OC(C)C)cc2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H22FN3O2S/c1-16(2)31-21-11-8-19(9-12-21)24(30)29(27-15-18-6-4-17(3)5-7-18)25-28-22-13-10-20(26)14-23(22)32-25/h4-16H,1-3H3/b27-15+
InChIKeyRFLMEAPEFWNVOO-JFLMPSFJSA-N
XLogP6.21
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44943298
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
4-ethoxy-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944690
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 7543493
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944443
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942876
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943335
N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944413
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44942986

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide (CID 44943300) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide is Cc1ccc(/C=N/N(C(=O)c2ccc(OC(C)C)cc2)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide?
The InChIKey is RFLMEAPEFWNVOO-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-16(2)31-21-11-8-19(9-12-21)24(30)29(27-15-18-6-4-17(3)5-7-18)25-28-22-13-10-20(26)14-23(22)32-25/h4-16H,1-3H3/b27-15+.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide has a molecular weight of 447.54 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 44943300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).