2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide

C21H19ClN4O4S2 — CID 46336131

IUPAC2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CSc1ncc2c(n1)-c1cc(Cl)ccc1N(C)S2(=O)=O
InChIInChI=1S/C21H19ClN4O4S2/c1-26-16-8-7-14(22)9-15(16)20-18(32(26,28)29)11-24-21(25-20)31-12-19(27)23-10-13-5-3-4-6-17(13)30-2/h3-9,11H,10,12H2,1-2H3,(H,23,27)
InChIKeyHVIWQMRPGRZWBA-UHFFFAOYSA-N
MW490.99 g/mol
LogP3.35
Rot. Bonds6

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

2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 46336131) has the molecular formula C21H19ClN4O4S2 and a molecular weight of 490.99 g/mol. Its IUPAC name is 2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID46336131
Molecular FormulaC21H19ClN4O4S2
Molecular Weight490.99 g/mol
Exact Mass490.05
IUPAC Name2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CSc1ncc2c(n1)-c1cc(Cl)ccc1N(C)S2(=O)=O
InChIInChI=1S/C21H19ClN4O4S2/c1-26-16-8-7-14(22)9-15(16)20-18(32(26,28)29)11-24-21(25-20)31-12-19(27)23-10-13-5-3-4-6-17(13)30-2/h3-9,11H,10,12H2,1-2H3,(H,23,27)
InChIKeyHVIWQMRPGRZWBA-UHFFFAOYSA-N
XLogP3.35
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetylphenyl)-2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 46336137
9-chloro-2-[(2,5-difluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331841
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-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 46336291
2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 20938844
N-(4-ethylphenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938876
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20938688
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938902
2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 46336254
8-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331897
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 16510383
2-(2-chlorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2342913

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide (CID 46336131) is 2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)CSc1ncc2c(n1)-c1cc(Cl)ccc1N(C)S2(=O)=O.
What is the InChIKey of 2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is HVIWQMRPGRZWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S2/c1-26-16-8-7-14(22)9-15(16)20-18(32(26,28)29)11-24-21(25-20)31-12-19(27)23-10-13-5-3-4-6-17(13)30-2/h3-9,11H,10,12H2,1-2H3,(H,23,27).
What are the key properties of 2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide?
2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 490.99 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 46336131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).