3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide

C16H15NO3S2 — CID 1490963

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide
SMILESCOc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C16H15NO3S2/c1-20-13-8-6-12(7-9-13)10-21-16-11-22(18,19)15-5-3-2-4-14(15)17-16/h2-9,11,17H,10H2,1H3
InChIKeyDYZBRVLKPVJSOO-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.63
Rot. Bonds4

About 3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide

3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide (PubChem CID 1490963) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide
PubChem CID1490963
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide
SMILESCOc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C16H15NO3S2/c1-20-13-8-6-12(7-9-13)10-21-16-11-22(18,19)15-5-3-2-4-14(15)17-16/h2-9,11,17H,10H2,1H3
InChIKeyDYZBRVLKPVJSOO-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-10H-phenothiazine 5,5-dioxide
CID 71571230
N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophen-7-amine
CID 134140102
2-[(4-methoxybenzyl)sulfanyl]-N-[2-(methylsulfanyl)phenyl]acetamide
CID 848414
N-(2-methoxyphenyl)-1,1-dioxo-1-benzothiophen-7-amine
CID 134140090
2-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylamino]benzenesulfonamide
CID 42644131
4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]aniline
CID 24754393
3-[(3-methoxyphenyl)methylsulfanylmethylidene]-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 155520021
(2Z)-2-[(4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 6521989
(4-Methoxybenzyl)[2-(methylthio)phenyl]amine
CID 3848819
2-(4-methoxyphenyl)-3-methylsulfonyl-2H-1,3-benzothiazole
CID 6498895
N-(4-methoxyphenyl)-2-methylsulfonylaniline
CID 138977183
2-(4-Methoxybenzylthio)aniline
CID 12770209

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide (CID 1490963) is 3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide is COc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
The InChIKey is DYZBRVLKPVJSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S2/c1-20-13-8-6-12(7-9-13)10-21-16-11-22(18,19)15-5-3-2-4-14(15)17-16/h2-9,11,17H,10H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide?
3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide has a molecular weight of 333.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-4H-1lambda6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 1490963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).