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

C23H20FN3O3S — CID 135352585

IUPACN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine
SMILESCOc1cc(/C=N/N(CCc2ccccc2)C2=NS(=O)(=O)c3ccccc32)ccc1F
InChIInChI=1S/C23H20FN3O3S/c1-30-21-15-18(11-12-20(21)24)16-25-27(14-13-17-7-3-2-4-8-17)23-19-9-5-6-10-22(19)31(28,29)26-23/h2-12,15-16H,13-14H2,1H3/b25-16+
InChIKeyWDPKJPPHHTYBSB-PCLIKHOPSA-N
MW437.50 g/mol
LogP3.86
Rot. Bonds6

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

N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine (PubChem CID 135352585) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine
PubChem CID135352585
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine
SMILESCOc1cc(/C=N/N(CCc2ccccc2)C2=NS(=O)(=O)c3ccccc32)ccc1F
InChIInChI=1S/C23H20FN3O3S/c1-30-21-15-18(11-12-20(21)24)16-25-27(14-13-17-7-3-2-4-8-17)23-19-9-5-6-10-22(19)31(28,29)26-23/h2-12,15-16H,13-14H2,1H3/b25-16+
InChIKeyWDPKJPPHHTYBSB-PCLIKHOPSA-N
XLogP3.86
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.86
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]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine (CID 135352585) is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine is COc1cc(/C=N/N(CCc2ccccc2)C2=NS(=O)(=O)c3ccccc32)ccc1F.
What is the InChIKey of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine?
The InChIKey is WDPKJPPHHTYBSB-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-30-21-15-18(11-12-20(21)24)16-25-27(14-13-17-7-3-2-4-8-17)23-19-9-5-6-10-22(19)31(28,29)26-23/h2-12,15-16H,13-14H2,1H3/b25-16+.
What are the key properties of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine?
N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine has a molecular weight of 437.50 g/mol, XLogP of 3.86, 6 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]-1,1-dioxo-N-(2-phenylethyl)-1,2-benzothiazol-3-amine is sourced from PubChem (CID 135352585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).