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

C19H20FN3O3S — CID 135352592

IUPACN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOc1cc(/C=N/N(CC(C)C)C2=NS(=O)(=O)c3ccccc32)ccc1F
InChIInChI=1S/C19H20FN3O3S/c1-13(2)12-23(21-11-14-8-9-16(20)17(10-14)26-3)19-15-6-4-5-7-18(15)27(24,25)22-19/h4-11,13H,12H2,1-3H3/b21-11+
InChIKeyYFCAPGHSJJNQHC-SRZZPIQSSA-N
MW389.45 g/mol
LogP3.28
Rot. Bonds5

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

N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 135352592) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID135352592
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOc1cc(/C=N/N(CC(C)C)C2=NS(=O)(=O)c3ccccc32)ccc1F
InChIInChI=1S/C19H20FN3O3S/c1-13(2)12-23(21-11-14-8-9-16(20)17(10-14)26-3)19-15-6-4-5-7-18(15)27(24,25)22-19/h4-11,13H,12H2,1-3H3/b21-11+
InChIKeyYFCAPGHSJJNQHC-SRZZPIQSSA-N
XLogP3.28
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.28
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-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 135352592) is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine is COc1cc(/C=N/N(CC(C)C)C2=NS(=O)(=O)c3ccccc32)ccc1F.
What is the InChIKey of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is YFCAPGHSJJNQHC-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-13(2)12-23(21-11-14-8-9-16(20)17(10-14)26-3)19-15-6-4-5-7-18(15)27(24,25)22-19/h4-11,13H,12H2,1-3H3/b21-11+.
What are the key properties of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 389.45 g/mol, XLogP of 3.28, 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-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 135352592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).