N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine

C18H18FN3O4S — CID 135352605

IUPACN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOCCN(/N=C/c1ccc(F)c(OC)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18FN3O4S/c1-25-10-9-22(20-12-13-7-8-15(19)16(11-13)26-2)18-14-5-3-4-6-17(14)27(23,24)21-18/h3-8,11-12H,9-10H2,1-2H3/b20-12+
InChIKeyCJJFJLPBSLXASM-UDWIEESQSA-N
MW391.42 g/mol
LogP2.27
Rot. Bonds6

About N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine

N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 135352605) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID135352605
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOCCN(/N=C/c1ccc(F)c(OC)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18FN3O4S/c1-25-10-9-22(20-12-13-7-8-15(19)16(11-13)26-2)18-14-5-3-4-6-17(14)27(23,24)21-18/h3-8,11-12H,9-10H2,1-2H3/b20-12+
InChIKeyCJJFJLPBSLXASM-UDWIEESQSA-N
XLogP2.27
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.27
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'}

Analyze N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 135352605) is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine is COCCN(/N=C/c1ccc(F)c(OC)c1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is CJJFJLPBSLXASM-UDWIEESQSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c1-25-10-9-22(20-12-13-7-8-15(19)16(11-13)26-2)18-14-5-3-4-6-17(14)27(23,24)21-18/h3-8,11-12H,9-10H2,1-2H3/b20-12+.
What are the key properties of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 391.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 135352605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).