2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide

C26H21ClN4O3S2 — CID 20938722

IUPAC2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(CSc1ncc2c(n1)-c1ccccc1N(Cc1ccccc1)S2(=O)=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4O3S2/c27-20-12-10-18(11-13-20)14-28-24(32)17-35-26-29-15-23-25(30-26)21-8-4-5-9-22(21)31(36(23,33)34)16-19-6-2-1-3-7-19/h1-13,15H,14,16-17H2,(H,28,32)
InChIKeySQPQLGYQGZJOEE-UHFFFAOYSA-N
MW537.07 g/mol
LogP4.91
Rot. Bonds7

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

2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 20938722) has the molecular formula C26H21ClN4O3S2 and a molecular weight of 537.07 g/mol. Its IUPAC name is 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID20938722
Molecular FormulaC26H21ClN4O3S2
Molecular Weight537.07 g/mol
Exact Mass536.07
IUPAC Name2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(CSc1ncc2c(n1)-c1ccccc1N(Cc1ccccc1)S2(=O)=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4O3S2/c27-20-12-10-18(11-13-20)14-28-24(32)17-35-26-29-15-23-25(30-26)21-8-4-5-9-22(21)31(36(23,33)34)16-19-6-2-1-3-7-19/h1-13,15H,14,16-17H2,(H,28,32)
InChIKeySQPQLGYQGZJOEE-UHFFFAOYSA-N
XLogP4.91
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.07
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 20938911
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20938688
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 20938709
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-(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-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 46336254
2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 46336243
N-(5-chloro-2-methylphenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938902
N-(3-fluoro-4-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938741
2-benzylsulfanyl-6-ethylpyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331791
N-(2,3-dimethylphenyl)-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938800

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide (CID 20938722) is 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide is O=C(CSc1ncc2c(n1)-c1ccccc1N(Cc1ccccc1)S2(=O)=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is SQPQLGYQGZJOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S2/c27-20-12-10-18(11-13-20)14-28-24(32)17-35-26-29-15-23-25(30-26)21-8-4-5-9-22(21)31(36(23,33)34)16-19-6-2-1-3-7-19/h1-13,15H,14,16-17H2,(H,28,32).
What are the key properties of 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide?
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 537.07 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 20938722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).