1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone

C26H18FN3O5S2 — CID 20938752

IUPAC1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone
SMILESO=C(CSc1ncc2c(n1)-c1ccccc1N(Cc1ccc(F)cc1)S2(=O)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H18FN3O5S2/c27-18-8-5-16(6-9-18)13-30-20-4-2-1-3-19(20)25-24(37(30,32)33)12-28-26(29-25)36-14-21(31)17-7-10-22-23(11-17)35-15-34-22/h1-12H,13-15H2
InChIKeyNDXBJHIWNBMOSB-UHFFFAOYSA-N
MW535.58 g/mol
LogP4.70
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone (PubChem CID 20938752) has the molecular formula C26H18FN3O5S2 and a molecular weight of 535.58 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone
PubChem CID20938752
Molecular FormulaC26H18FN3O5S2
Molecular Weight535.58 g/mol
Exact Mass535.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone
SMILESO=C(CSc1ncc2c(n1)-c1ccccc1N(Cc1ccc(F)cc1)S2(=O)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H18FN3O5S2/c27-18-8-5-16(6-9-18)13-30-20-4-2-1-3-19(20)25-24(37(30,32)33)12-28-26(29-25)36-14-21(31)17-7-10-22-23(11-17)35-15-34-22/h1-12H,13-15H2
InChIKeyNDXBJHIWNBMOSB-UHFFFAOYSA-N
XLogP4.70
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
CID 46336099
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-[(3,5-difluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331864
1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone
CID 20938878
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-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20938757
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20938688
6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]pyrimido[5,4-c][2,1]benzothiazine 5,5-dioxide
CID 53331804
2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 20938709
2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 46336243
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 1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone (CID 20938752) is 1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone is O=C(CSc1ncc2c(n1)-c1ccccc1N(Cc1ccc(F)cc1)S2(=O)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone?
The InChIKey is NDXBJHIWNBMOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O5S2/c27-18-8-5-16(6-9-18)13-30-20-4-2-1-3-19(20)25-24(37(30,32)33)12-28-26(29-25)36-14-21(31)17-7-10-22-23(11-17)35-15-34-22/h1-12H,13-15H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone has a molecular weight of 535.58 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone is sourced from PubChem (CID 20938752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).