3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine

C16H15FN4O3S — CID 135352623

IUPAC3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine
SMILESCOc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccc(N)cc32)ccc1F
InChIInChI=1S/C16H15FN4O3S/c1-21(19-9-10-3-5-13(17)14(7-10)24-2)16-12-8-11(18)4-6-15(12)25(22,23)20-16/h3-9H,18H2,1-2H3/b19-9+
InChIKeyRWVIDURMCWRMIF-DJKKODMXSA-N
MW362.39 g/mol
LogP1.83
Rot. Bonds3

About 3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine

3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine (PubChem CID 135352623) has the molecular formula C16H15FN4O3S and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine
PubChem CID135352623
Molecular FormulaC16H15FN4O3S
Molecular Weight362.39 g/mol
Exact Mass362.08
IUPAC Name3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine
SMILESCOc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccc(N)cc32)ccc1F
InChIInChI=1S/C16H15FN4O3S/c1-21(19-9-10-3-5-13(17)14(7-10)24-2)16-12-8-11(18)4-6-15(12)25(22,23)20-16/h3-9H,18H2,1-2H3/b19-9+
InChIKeyRWVIDURMCWRMIF-DJKKODMXSA-N
XLogP1.83
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine?
The IUPAC name of 3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine (CID 135352623) is 3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine.
What is the SMILES notation for 3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine?
The canonical SMILES for 3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine is COc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccc(N)cc32)ccc1F.
What is the InChIKey of 3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine?
The InChIKey is RWVIDURMCWRMIF-DJKKODMXSA-N. The full InChI is InChI=1S/C16H15FN4O3S/c1-21(19-9-10-3-5-13(17)14(7-10)24-2)16-12-8-11(18)4-6-15(12)25(22,23)20-16/h3-9H,18H2,1-2H3/b19-9+.
What are the key properties of 3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine?
3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine has a molecular weight of 362.39 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine is sourced from PubChem (CID 135352623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).