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

C19H20FN3O4S — CID 135352582

IUPACN-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCCOCCN(/N=C/c1ccc(F)c(OC)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H20FN3O4S/c1-3-27-11-10-23(21-13-14-8-9-16(20)17(12-14)26-2)19-15-6-4-5-7-18(15)28(24,25)22-19/h4-9,12-13H,3,10-11H2,1-2H3/b21-13+
InChIKeyKSUWWHGYIYMHCP-FYJGNVAPSA-N
MW405.45 g/mol
LogP2.66
Rot. Bonds7

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

N-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 135352582) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID135352582
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC NameN-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCCOCCN(/N=C/c1ccc(F)c(OC)c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H20FN3O4S/c1-3-27-11-10-23(21-13-14-8-9-16(20)17(12-14)26-2)19-15-6-4-5-7-18(15)28(24,25)22-19/h4-9,12-13H,3,10-11H2,1-2H3/b21-13+
InChIKeyKSUWWHGYIYMHCP-FYJGNVAPSA-N
XLogP2.66
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 135352582) is N-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine is CCOCCN(/N=C/c1ccc(F)c(OC)c1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is KSUWWHGYIYMHCP-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-3-27-11-10-23(21-13-14-8-9-16(20)17(12-14)26-2)19-15-6-4-5-7-18(15)28(24,25)22-19/h4-9,12-13H,3,10-11H2,1-2H3/b21-13+.
What are the key properties of N-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 405.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 135352582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).