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

C23H18FN3OS — CID 44944443

IUPAC3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N/N(C(=O)c2cccc(F)c2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C23H18FN3OS/c1-15-6-9-17(10-7-15)14-25-27(22(28)18-4-3-5-19(24)13-18)23-26-20-11-8-16(2)12-21(20)29-23/h3-14H,1-2H3/b25-14+
InChIKeyLQAZNUODFZZQIB-AFUMVMLFSA-N
MW403.48 g/mol
LogP5.73
Rot. Bonds4

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

3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (PubChem CID 44944443) has the molecular formula C23H18FN3OS and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
PubChem CID44944443
Molecular FormulaC23H18FN3OS
Molecular Weight403.48 g/mol
Exact Mass403.12
IUPAC Name3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N/N(C(=O)c2cccc(F)c2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C23H18FN3OS/c1-15-6-9-17(10-7-15)14-25-27(22(28)18-4-3-5-19(24)13-18)23-26-20-11-8-16(2)12-21(20)29-23/h3-14H,1-2H3/b25-14+
InChIKeyLQAZNUODFZZQIB-AFUMVMLFSA-N
XLogP5.73
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944627
3-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944635
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44942686
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944446
N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943989
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44943298
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 7543493
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 44943293
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 44942772
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44945016
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 44943300

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (CID 44944443) is 3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is Cc1ccc(/C=N/N(C(=O)c2cccc(F)c2)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The InChIKey is LQAZNUODFZZQIB-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18FN3OS/c1-15-6-9-17(10-7-15)14-25-27(22(28)18-4-3-5-19(24)13-18)23-26-20-11-8-16(2)12-21(20)29-23/h3-14H,1-2H3/b25-14+.
What are the key properties of 3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 403.48 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44944443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).