2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide

C21H19ClN4O3S2 — CID 46336157

IUPAC2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)cc1
InChIInChI=1S/C21H19ClN4O3S2/c1-13-3-5-14(6-4-13)10-23-19(27)12-30-21-24-11-18-20(25-21)16-8-7-15(22)9-17(16)26(2)31(18,28)29/h3-9,11H,10,12H2,1-2H3,(H,23,27)
InChIKeyXLMYPKQJVBGERD-UHFFFAOYSA-N
MW475.00 g/mol
LogP3.65
Rot. Bonds5

About 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide

2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 46336157) has the molecular formula C21H19ClN4O3S2 and a molecular weight of 475.00 g/mol. Its IUPAC name is 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID46336157
Molecular FormulaC21H19ClN4O3S2
Molecular Weight475.00 g/mol
Exact Mass474.06
IUPAC Name2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)cc1
InChIInChI=1S/C21H19ClN4O3S2/c1-13-3-5-14(6-4-13)10-23-19(27)12-30-21-24-11-18-20(25-21)16-8-7-15(22)9-17(16)26(2)31(18,28)29/h3-9,11H,10,12H2,1-2H3,(H,23,27)
InChIKeyXLMYPKQJVBGERD-UHFFFAOYSA-N
XLogP3.65
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 46336171
2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 46336220
2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 46336131
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 20938722
2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 20938844
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938902
N-(4-ethylphenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938876
2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 46336306
2-(2,5-dichlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 2536420
ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
CID 46336246
N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 46336099
2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 46336243

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide (CID 46336157) is 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)cc1.
What is the InChIKey of 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is XLMYPKQJVBGERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S2/c1-13-3-5-14(6-4-13)10-23-19(27)12-30-21-24-11-18-20(25-21)16-8-7-15(22)9-17(16)26(2)31(18,28)29/h3-9,11H,10,12H2,1-2H3,(H,23,27).
What are the key properties of 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 475.00 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46336157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).