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

C18H18FN3O3S — CID 135352599

IUPACN-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCCCOc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)ccc1F
InChIInChI=1S/C18H18FN3O3S/c1-3-10-25-16-11-13(8-9-15(16)19)12-20-22(2)18-14-6-4-5-7-17(14)26(23,24)21-18/h4-9,11-12H,3,10H2,1-2H3/b20-12+
InChIKeyWDHZBKBNVVBUND-UDWIEESQSA-N
MW375.43 g/mol
LogP3.03
Rot. Bonds5

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

N-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 135352599) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID135352599
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC NameN-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCCCOc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)ccc1F
InChIInChI=1S/C18H18FN3O3S/c1-3-10-25-16-11-13(8-9-15(16)19)12-20-22(2)18-14-6-4-5-7-17(14)26(23,24)21-18/h4-9,11-12H,3,10H2,1-2H3/b20-12+
InChIKeyWDHZBKBNVVBUND-UDWIEESQSA-N
XLogP3.03
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (CID 135352599) is N-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is CCCOc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)ccc1F.
What is the InChIKey of N-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is WDHZBKBNVVBUND-UDWIEESQSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-3-10-25-16-11-13(8-9-15(16)19)12-20-22(2)18-14-6-4-5-7-17(14)26(23,24)21-18/h4-9,11-12H,3,10H2,1-2H3/b20-12+.
What are the key properties of N-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 375.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluoro-3-propoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 135352599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).