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

C21H19FN4O3S2 — CID 46336220

IUPAC2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc2c(c1)-c1nc(SCC(=O)NCc3ccc(F)cc3)ncc1S(=O)(=O)N2C
InChIInChI=1S/C21H19FN4O3S2/c1-13-3-8-17-16(9-13)20-18(31(28,29)26(17)2)11-24-21(25-20)30-12-19(27)23-10-14-4-6-15(22)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,23,27)
InChIKeyNSVXMSDUAIJORY-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.14
Rot. Bonds5

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

2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 46336220) has the molecular formula C21H19FN4O3S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID46336220
Molecular FormulaC21H19FN4O3S2
Molecular Weight458.54 g/mol
Exact Mass458.09
IUPAC Name2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc2c(c1)-c1nc(SCC(=O)NCc3ccc(F)cc3)ncc1S(=O)(=O)N2C
InChIInChI=1S/C21H19FN4O3S2/c1-13-3-8-17-16(9-13)20-18(31(28,29)26(17)2)11-24-21(25-20)30-12-19(27)23-10-14-4-6-15(22)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,23,27)
InChIKeyNSVXMSDUAIJORY-UHFFFAOYSA-N
XLogP3.14
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

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-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46336180
2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N,N-diethylacetamide
CID 46336228
2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 20938844
2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53142274
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
N-(4-ethylphenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
CID 20938876
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-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 20938722
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-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20938757

Frequently Asked Questions

What is the IUPAC name of 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 46336220) is 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is Cc1ccc2c(c1)-c1nc(SCC(=O)NCc3ccc(F)cc3)ncc1S(=O)(=O)N2C.
What is the InChIKey of 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is NSVXMSDUAIJORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S2/c1-13-3-8-17-16(9-13)20-18(31(28,29)26(17)2)11-24-21(25-20)30-12-19(27)23-10-14-4-6-15(22)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,23,27).
What are the key properties of 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,9-dimethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 46336220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).