N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

C15H14N2O4S — CID 691209

IUPACN-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOc1ccc(OC)c(NC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C15H14N2O4S/c1-20-10-7-8-13(21-2)12(9-10)16-15-11-5-3-4-6-14(11)22(18,19)17-15/h3-9H,1-2H3,(H,16,17)
InChIKeyQZPDMFCKFGFNQV-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.26
Rot. Bonds3

About N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 691209) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID691209
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC NameN-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOc1ccc(OC)c(NC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C15H14N2O4S/c1-20-10-7-8-13(21-2)12(9-10)16-15-11-5-3-4-6-14(11)22(18,19)17-15/h3-9H,1-2H3,(H,16,17)
InChIKeyQZPDMFCKFGFNQV-UHFFFAOYSA-N
XLogP2.26
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 691209) is N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is COc1ccc(OC)c(NC2=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is QZPDMFCKFGFNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-20-10-7-8-13(21-2)12(9-10)16-15-11-5-3-4-6-14(11)22(18,19)17-15/h3-9H,1-2H3,(H,16,17).
What are the key properties of N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 318.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 691209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).