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

C22H18FN3O4S — CID 135352604

IUPACN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine
SMILESCOc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccc(Oc4ccccc4)cc32)ccc1F
InChIInChI=1S/C22H18FN3O4S/c1-26(24-14-15-8-10-19(23)20(12-15)29-2)22-18-13-17(30-16-6-4-3-5-7-16)9-11-21(18)31(27,28)25-22/h3-14H,1-2H3/b24-14+
InChIKeySIPSZXXFZBVRCI-ZVHZXABRSA-N
MW439.47 g/mol
LogP4.04
Rot. Bonds5

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

N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine (PubChem CID 135352604) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine
PubChem CID135352604
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine
SMILESCOc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccc(Oc4ccccc4)cc32)ccc1F
InChIInChI=1S/C22H18FN3O4S/c1-26(24-14-15-8-10-19(23)20(12-15)29-2)22-18-13-17(30-16-6-4-3-5-7-16)9-11-21(18)31(27,28)25-22/h3-14H,1-2H3/b24-14+
InChIKeySIPSZXXFZBVRCI-ZVHZXABRSA-N
XLogP4.04
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.04
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 N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine (CID 135352604) is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine is COc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccc(Oc4ccccc4)cc32)ccc1F.
What is the InChIKey of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine?
The InChIKey is SIPSZXXFZBVRCI-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-26(24-14-15-8-10-19(23)20(12-15)29-2)22-18-13-17(30-16-6-4-3-5-7-16)9-11-21(18)31(27,28)25-22/h3-14H,1-2H3/b24-14+.
What are the key properties of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine?
N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine has a molecular weight of 439.47 g/mol, XLogP of 4.04, 5 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-methyl-1,1-dioxo-5-phenoxy-1,2-benzothiazol-3-amine is sourced from PubChem (CID 135352604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).