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

C15H13N3O3S — CID 5332515

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H13N3O3S/c1-21-12-8-6-11(7-9-12)10-16-17-15-13-4-2-3-5-14(13)22(19,20)18-15/h2-10H,1H3,(H,17,18)/b16-10+
InChIKeyXPROMGDXJNSRLM-MHWRWJLKSA-N
MW315.35 g/mol
LogP1.77
Rot. Bonds3

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

N-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 5332515) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID5332515
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H13N3O3S/c1-21-12-8-6-11(7-9-12)10-16-17-15-13-4-2-3-5-14(13)22(19,20)18-15/h2-10H,1H3,(H,17,18)/b16-10+
InChIKeyXPROMGDXJNSRLM-MHWRWJLKSA-N
XLogP1.77
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
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-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 5332515) is N-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine is COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is XPROMGDXJNSRLM-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-21-12-8-6-11(7-9-12)10-16-17-15-13-4-2-3-5-14(13)22(19,20)18-15/h2-10H,1H3,(H,17,18)/b16-10+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 315.35 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 5332515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).