3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C16H16N2O3S2 — CID 155520021

IUPAC3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCOc1cccc(CSC=C2Nc3ccccc3S(=O)(=O)N2)c1
InChIInChI=1S/C16H16N2O3S2/c1-21-13-6-4-5-12(9-13)10-22-11-16-17-14-7-2-3-8-15(14)23(19,20)18-16/h2-9,11,17-18H,10H2,1H3
InChIKeyAGCHJYDSTTZHSV-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.13
Rot. Bonds4

About 3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 155520021) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID155520021
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCOc1cccc(CSC=C2Nc3ccccc3S(=O)(=O)N2)c1
InChIInChI=1S/C16H16N2O3S2/c1-21-13-6-4-5-12(9-13)10-22-11-16-17-14-7-2-3-8-15(14)23(19,20)18-16/h2-9,11,17-18H,10H2,1H3
InChIKeyAGCHJYDSTTZHSV-UHFFFAOYSA-N
XLogP3.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 155520021) is 3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is COc1cccc(CSC=C2Nc3ccccc3S(=O)(=O)N2)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is AGCHJYDSTTZHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-21-13-6-4-5-12(9-13)10-22-11-16-17-14-7-2-3-8-15(14)23(19,20)18-16/h2-9,11,17-18H,10H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 348.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 155520021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).