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

C21H24FN3O4S — CID 135352581

IUPAC5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCCOc1ccc2c(c1)C(N(CC(C)C)/N=C/c1ccc(F)c(OC)c1)=NS2(=O)=O
InChIInChI=1S/C21H24FN3O4S/c1-5-29-16-7-9-20-17(11-16)21(24-30(20,26)27)25(13-14(2)3)23-12-15-6-8-18(22)19(10-15)28-4/h6-12,14H,5,13H2,1-4H3/b23-12+
InChIKeyBRZCTLXZSZRDLW-FSJBWODESA-N
MW433.51 g/mol
LogP3.67
Rot. Bonds7

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

5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 135352581) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID135352581
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Name5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCCOc1ccc2c(c1)C(N(CC(C)C)/N=C/c1ccc(F)c(OC)c1)=NS2(=O)=O
InChIInChI=1S/C21H24FN3O4S/c1-5-29-16-7-9-20-17(11-16)21(24-30(20,26)27)25(13-14(2)3)23-12-15-6-8-18(22)19(10-15)28-4/h6-12,14H,5,13H2,1-4H3/b23-12+
InChIKeyBRZCTLXZSZRDLW-FSJBWODESA-N
XLogP3.67
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.67
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-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 135352581) is 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine is CCOc1ccc2c(c1)C(N(CC(C)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-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is BRZCTLXZSZRDLW-FSJBWODESA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-5-29-16-7-9-20-17(11-16)21(24-30(20,26)27)25(13-14(2)3)23-12-15-6-8-18(22)19(10-15)28-4/h6-12,14H,5,13H2,1-4H3/b23-12+.
What are the key properties of 5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
5-ethoxy-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 433.51 g/mol, XLogP of 3.67, 7 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-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 135352581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).