N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide

C23H18FN3O2S2 — CID 6873026

IUPACN-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1CSc1nc2ccccc2s1
InChIInChI=1S/C23H18FN3O2S2/c1-29-20-11-6-15(13-25-27-22(28)16-7-9-18(24)10-8-16)12-17(20)14-30-23-26-19-4-2-3-5-21(19)31-23/h2-13H,14H2,1H3,(H,27,28)/b25-13+
InChIKeyYPLFPYCWLWZXPU-DHRITJCHSA-N
MW451.55 g/mol
LogP5.50
Rot. Bonds7

About N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide

N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide (PubChem CID 6873026) has the molecular formula C23H18FN3O2S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide
PubChem CID6873026
Molecular FormulaC23H18FN3O2S2
Molecular Weight451.55 g/mol
Exact Mass451.08
IUPAC NameN-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1CSc1nc2ccccc2s1
InChIInChI=1S/C23H18FN3O2S2/c1-29-20-11-6-15(13-25-27-22(28)16-7-9-18(24)10-8-16)12-17(20)14-30-23-26-19-4-2-3-5-21(19)31-23/h2-13H,14H2,1H3,(H,27,28)/b25-13+
InChIKeyYPLFPYCWLWZXPU-DHRITJCHSA-N
XLogP5.50
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
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'}

Analyze N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide 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

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3916329
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
CID 8979484
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 2359364
[5-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6174951
N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
CID 45076121
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 3894046
N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 6890008
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-furan-2-ylmethylideneamino]benzamide
CID 6902283
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135576695
[4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 2424474

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide (CID 6873026) is N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide is COc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1CSc1nc2ccccc2s1.
What is the InChIKey of N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide?
The InChIKey is YPLFPYCWLWZXPU-DHRITJCHSA-N. The full InChI is InChI=1S/C23H18FN3O2S2/c1-29-20-11-6-15(13-25-27-22(28)16-7-9-18(24)10-8-16)12-17(20)14-30-23-26-19-4-2-3-5-21(19)31-23/h2-13H,14H2,1H3,(H,27,28)/b25-13+.
What are the key properties of N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide?
N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide has a molecular weight of 451.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 6873026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).