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

C18H18FN3O4S — CID 135352596

IUPAC5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCCOc1ccc2c(c1)C(N(C)/N=C/c1ccc(F)c(OC)c1)=NS2(=O)=O
InChIInChI=1S/C18H18FN3O4S/c1-4-26-13-6-8-17-14(10-13)18(21-27(17,23)24)22(2)20-11-12-5-7-15(19)16(9-12)25-3/h5-11H,4H2,1-3H3/b20-11+
InChIKeyWXWAXWBTDIPNJH-RGVLZGJSSA-N
MW391.42 g/mol
LogP2.65
Rot. Bonds5

About 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine

5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 135352596) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID135352596
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCCOc1ccc2c(c1)C(N(C)/N=C/c1ccc(F)c(OC)c1)=NS2(=O)=O
InChIInChI=1S/C18H18FN3O4S/c1-4-26-13-6-8-17-14(10-13)18(21-27(17,23)24)22(2)20-11-12-5-7-15(19)16(9-12)25-3/h5-11H,4H2,1-3H3/b20-11+
InChIKeyWXWAXWBTDIPNJH-RGVLZGJSSA-N
XLogP2.65
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (CID 135352596) is 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is CCOc1ccc2c(c1)C(N(C)/N=C/c1ccc(F)c(OC)c1)=NS2(=O)=O.
What is the InChIKey of 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is WXWAXWBTDIPNJH-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c1-4-26-13-6-8-17-14(10-13)18(21-27(17,23)24)22(2)20-11-12-5-7-15(19)16(9-12)25-3/h5-11H,4H2,1-3H3/b20-11+.
What are the key properties of 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 391.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 135352596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).