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

C24H19ClN4O4S2 — CID 46336306

IUPAC2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1ncc2c(n1)-c1cc(Cl)ccc1N(Cc1ccccc1)S2(=O)=O)NCc1ccco1
InChIInChI=1S/C24H19ClN4O4S2/c25-17-8-9-20-19(11-17)23-21(35(31,32)29(20)14-16-5-2-1-3-6-16)13-27-24(28-23)34-15-22(30)26-12-18-7-4-10-33-18/h1-11,13H,12,14-15H2,(H,26,30)
InChIKeyWXFKFDHEUBBXOG-UHFFFAOYSA-N
MW527.03 g/mol
LogP4.51
Rot. Bonds7

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

2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 46336306) has the molecular formula C24H19ClN4O4S2 and a molecular weight of 527.03 g/mol. Its IUPAC name is 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID46336306
Molecular FormulaC24H19ClN4O4S2
Molecular Weight527.03 g/mol
Exact Mass526.05
IUPAC Name2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1ncc2c(n1)-c1cc(Cl)ccc1N(Cc1ccccc1)S2(=O)=O)NCc1ccco1
InChIInChI=1S/C24H19ClN4O4S2/c25-17-8-9-20-19(11-17)23-21(35(31,32)29(20)14-16-5-2-1-3-6-16)13-27-24(28-23)34-15-22(30)26-12-18-7-4-10-33-18/h1-11,13H,12,14-15H2,(H,26,30)
InChIKeyWXFKFDHEUBBXOG-UHFFFAOYSA-N
XLogP4.51
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 20938722
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-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
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20938688
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-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20938757
N-(2,3-dimethylphenyl)-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 20938800
2-(8-chloro-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 20938941
2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 46336220
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2081928

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 46336306) is 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide is O=C(CSc1ncc2c(n1)-c1cc(Cl)ccc1N(Cc1ccccc1)S2(=O)=O)NCc1ccco1.
What is the InChIKey of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is WXFKFDHEUBBXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4S2/c25-17-8-9-20-19(11-17)23-21(35(31,32)29(20)14-16-5-2-1-3-6-16)13-27-24(28-23)34-15-22(30)26-12-18-7-4-10-33-18/h1-11,13H,12,14-15H2,(H,26,30).
What are the key properties of 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 527.03 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-9-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 46336306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).