N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide

C21H19ClN4O3S2 — CID 20938902

IUPACN-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
SMILESCCN1c2ccccc2-c2nc(SCC(=O)Nc3cc(Cl)ccc3C)ncc2S1(=O)=O
InChIInChI=1S/C21H19ClN4O3S2/c1-3-26-17-7-5-4-6-15(17)20-18(31(26,28)29)11-23-21(25-20)30-12-19(27)24-16-10-14(22)9-8-13(16)2/h4-11H,3,12H2,1-2H3,(H,24,27)
InChIKeyYEVICHCOHATSHM-UHFFFAOYSA-N
MW475.00 g/mol
LogP4.36
Rot. Bonds5

About N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide

N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide (PubChem CID 20938902) has the molecular formula C21H19ClN4O3S2 and a molecular weight of 475.00 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
PubChem CID20938902
Molecular FormulaC21H19ClN4O3S2
Molecular Weight475.00 g/mol
Exact Mass474.06
IUPAC NameN-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
SMILESCCN1c2ccccc2-c2nc(SCC(=O)Nc3cc(Cl)ccc3C)ncc2S1(=O)=O
InChIInChI=1S/C21H19ClN4O3S2/c1-3-26-17-7-5-4-6-15(17)20-18(31(26,28)29)11-23-21(25-20)30-12-19(27)24-16-10-14(22)9-8-13(16)2/h4-11H,3,12H2,1-2H3,(H,24,27)
InChIKeyYEVICHCOHATSHM-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938898
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 20938899
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 20938884
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 20938941
N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 22424750
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 20938911
N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938741
N-(2,4-dimethylphenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938832
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 20938709
N-(2,3-dimethylphenyl)-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938800
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-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331791

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide (CID 20938902) is N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide is CCN1c2ccccc2-c2nc(SCC(=O)Nc3cc(Cl)ccc3C)ncc2S1(=O)=O.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
The InChIKey is YEVICHCOHATSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S2/c1-3-26-17-7-5-4-6-15(17)20-18(31(26,28)29)11-23-21(25-20)30-12-19(27)24-16-10-14(22)9-8-13(16)2/h4-11H,3,12H2,1-2H3,(H,24,27).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide has a molecular weight of 475.00 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 20938902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).