N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide

C23H18FN3O3S — CID 44942712

IUPACN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)cc1OC
InChIInChI=1S/C23H18FN3O3S/c1-29-19-11-8-16(12-20(19)30-2)22(28)27(25-14-15-6-4-3-5-7-15)23-26-18-10-9-17(24)13-21(18)31-23/h3-14H,1-2H3/b25-14+
InChIKeyFKZJDYVZEWDPIN-AFUMVMLFSA-N
MW435.48 g/mol
LogP5.13
Rot. Bonds6

About N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide

N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide (PubChem CID 44942712) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
PubChem CID44942712
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC NameN-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)cc1OC
InChIInChI=1S/C23H18FN3O3S/c1-29-19-11-8-16(12-20(19)30-2)22(28)27(25-14-15-6-4-3-5-7-15)23-26-18-10-9-17(24)13-21(18)31-23/h3-14H,1-2H3/b25-14+
InChIKeyFKZJDYVZEWDPIN-AFUMVMLFSA-N
XLogP5.13
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 44942697
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 44942699
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44942686
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 44942750
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)-3-(trifluoromethyl)benzamide
CID 44942717
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44942986
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942876
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-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44943597
3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44942976

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide (CID 44942712) is N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)cc1OC.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide?
The InChIKey is FKZJDYVZEWDPIN-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c1-29-19-11-8-16(12-20(19)30-2)22(28)27(25-14-15-6-4-3-5-7-15)23-26-18-10-9-17(24)13-21(18)31-23/h3-14H,1-2H3/b25-14+.
What are the key properties of N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide?
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide has a molecular weight of 435.48 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide is sourced from PubChem (CID 44942712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).