2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide

C18H18N2O2S2 — CID 29240074

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSC2=Nc3ccccc3CS2)c1
InChIInChI=1S/C18H18N2O2S2/c1-22-15-7-4-5-13(9-15)10-19-17(21)12-24-18-20-16-8-3-2-6-14(16)11-23-18/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyFNYWCVWNFLYFQU-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.98
Rot. Bonds5

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 29240074) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID29240074
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSC2=Nc3ccccc3CS2)c1
InChIInChI=1S/C18H18N2O2S2/c1-22-15-7-4-5-13(9-15)10-19-17(21)12-24-18-20-16-8-3-2-6-14(16)11-23-18/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyFNYWCVWNFLYFQU-UHFFFAOYSA-N
XLogP3.98
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 51236734
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(cyclopropylmethyl)acetamide
CID 47145612
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 7692216
dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 46626843
2-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 18074647
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9106149
N-[(3-methoxyphenyl)methyl]-2-[[(2R)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
CID 92725903
N-[(3-methoxyphenyl)methyl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 40550616
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
2-(3-hydroxypropylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 66129150
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
N-[(3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethylsulfanyl)acetamide
CID 112769045

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide (CID 29240074) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CSC2=Nc3ccccc3CS2)c1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is FNYWCVWNFLYFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-22-15-7-4-5-13(9-15)10-19-17(21)12-24-18-20-16-8-3-2-6-14(16)11-23-18/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 358.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 29240074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).