dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate

C20H18N2O5S2 — CID 46626843

IUPACdimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSC2=Nc3ccccc3CS2)cc(C(=O)OC)c1
InChIInChI=1S/C20H18N2O5S2/c1-26-18(24)13-7-14(19(25)27-2)9-15(8-13)21-17(23)11-29-20-22-16-6-4-3-5-12(16)10-28-20/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyQSPNDMBFTNLSLY-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.87
Rot. Bonds5

About dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 46626843) has the molecular formula C20H18N2O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID46626843
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC Namedimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSC2=Nc3ccccc3CS2)cc(C(=O)OC)c1
InChIInChI=1S/C20H18N2O5S2/c1-26-18(24)13-7-14(19(25)27-2)9-15(8-13)21-17(23)11-29-20-22-16-6-4-3-5-12(16)10-28-20/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyQSPNDMBFTNLSLY-UHFFFAOYSA-N
XLogP3.87
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 7613653
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9106149
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-propan-2-ylacetamide
CID 8004897
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 7614149
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(cyclopropylmethyl)acetamide
CID 47145612
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 29240074
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 46626783
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone
CID 8004922
dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 2663269
dimethyl 5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 2383607
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
CID 7633504

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate (CID 46626843) is dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CSC2=Nc3ccccc3CS2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is QSPNDMBFTNLSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c1-26-18(24)13-7-14(19(25)27-2)9-15(8-13)21-17(23)11-29-20-22-16-6-4-3-5-12(16)10-28-20/h3-9H,10-11H2,1-2H3,(H,21,23).
What are the key properties of dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 430.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 46626843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).