2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide

C26H19ClN2O3S2 — CID 28592043

IUPAC2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
SMILESO=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C26H19ClN2O3S2/c27-18-14-15-23-21(16-18)20-10-4-7-13-25(20)34(31,32)29(23)17-26(30)28-22-11-5-6-12-24(22)33-19-8-2-1-3-9-19/h1-16H,17H2,(H,28,30)
InChIKeyDLUMGEHIHPAJIK-UHFFFAOYSA-N
MW507.04 g/mol
LogP6.31
Rot. Bonds5

About 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide (PubChem CID 28592043) has the molecular formula C26H19ClN2O3S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
PubChem CID28592043
Molecular FormulaC26H19ClN2O3S2
Molecular Weight507.04 g/mol
Exact Mass506.05
IUPAC Name2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
SMILESO=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C26H19ClN2O3S2/c27-18-14-15-23-21(16-18)20-10-4-7-13-25(20)34(31,32)29(23)17-26(30)28-22-11-5-6-12-24(22)33-19-8-2-1-3-9-19/h1-16H,17H2,(H,28,30)
InChIKeyDLUMGEHIHPAJIK-UHFFFAOYSA-N
XLogP6.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.04
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3886099
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 3905092
N-(4-chloro-2-methylphenyl)-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591715
methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate
CID 28592053
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 28591795
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 28592038
N-(2-fluorophenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591762
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 28591800
6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide
CID 43883014
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 43882946
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 28592014
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-phenylacetamide
CID 17200692

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide?
The IUPAC name of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide (CID 28592043) is 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide is O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide?
The InChIKey is DLUMGEHIHPAJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O3S2/c27-18-14-15-23-21(16-18)20-10-4-7-13-25(20)34(31,32)29(23)17-26(30)28-22-11-5-6-12-24(22)33-19-8-2-1-3-9-19/h1-16H,17H2,(H,28,30).
What are the key properties of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide?
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide has a molecular weight of 507.04 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide is sourced from PubChem (CID 28592043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).