2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide

C20H22N2O3S2 — CID 46626783

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CSC2=Nc3ccccc3CS2)c1
InChIInChI=1S/C20H22N2O3S2/c1-13(16-10-15(24-2)8-9-18(16)25-3)21-19(23)12-27-20-22-17-7-5-4-6-14(17)11-26-20/h4-10,13H,11-12H2,1-3H3,(H,21,23)
InChIKeyYVRODCOBRNSGCB-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.55
Rot. Bonds6

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide (PubChem CID 46626783) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
PubChem CID46626783
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CSC2=Nc3ccccc3CS2)c1
InChIInChI=1S/C20H22N2O3S2/c1-13(16-10-15(24-2)8-9-18(16)25-3)21-19(23)12-27-20-22-17-7-5-4-6-14(17)11-26-20/h4-10,13H,11-12H2,1-3H3,(H,21,23)
InChIKeyYVRODCOBRNSGCB-UHFFFAOYSA-N
XLogP4.55
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-propan-2-ylacetamide
CID 8004897
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51207601
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 51214703
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 9478267
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 8806676
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 40749914
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide
CID 92897232
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
N-[1-(2,5-dimethoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 85019951
2-anilino-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 119691812
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 46606087
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 46828934

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide (CID 46626783) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide is COc1ccc(OC)c(C(C)NC(=O)CSC2=Nc3ccccc3CS2)c1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is YVRODCOBRNSGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-13(16-10-15(24-2)8-9-18(16)25-3)21-19(23)12-27-20-22-17-7-5-4-6-14(17)11-26-20/h4-10,13H,11-12H2,1-3H3,(H,21,23).
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 402.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 46626783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).