N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide

C21H17ClN4O4S2 — CID 46336137

IUPACN-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)cc1
InChIInChI=1S/C21H17ClN4O4S2/c1-12(27)13-3-6-15(7-4-13)24-19(28)11-31-21-23-10-18-20(25-21)16-9-14(22)5-8-17(16)26(2)32(18,29)30/h3-10H,11H2,1-2H3,(H,24,28)
InChIKeyDBPGIQGSKIREMZ-UHFFFAOYSA-N
MW488.98 g/mol
LogP3.87
Rot. Bonds5

About N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide

N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide (PubChem CID 46336137) has the molecular formula C21H17ClN4O4S2 and a molecular weight of 488.98 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
PubChem CID46336137
Molecular FormulaC21H17ClN4O4S2
Molecular Weight488.98 g/mol
Exact Mass488.04
IUPAC NameN-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)cc1
InChIInChI=1S/C21H17ClN4O4S2/c1-12(27)13-3-6-15(7-4-13)24-19(28)11-31-21-23-10-18-20(25-21)16-9-14(22)5-8-17(16)26(2)32(18,29)30/h3-10H,11H2,1-2H3,(H,24,28)
InChIKeyDBPGIQGSKIREMZ-UHFFFAOYSA-N
XLogP3.87
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 20938844
ethyl 4-[[2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
CID 20938858
N-(4-ethylphenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938876
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 20938941
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 46336171
1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone
CID 20938878
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide
CID 46336155
2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46336180
ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
CID 46336246
9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331841
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 46336157
2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 46336291

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide (CID 46336137) is N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide is CC(=O)c1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
The InChIKey is DBPGIQGSKIREMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4S2/c1-12(27)13-3-6-15(7-4-13)24-19(28)11-31-21-23-10-18-20(25-21)16-9-14(22)5-8-17(16)26(2)32(18,29)30/h3-10H,11H2,1-2H3,(H,24,28).
What are the key properties of N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide has a molecular weight of 488.98 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 46336137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).