N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide

C20H17BrN4O3S2 — CID 22424750

IUPACN-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
SMILESCCN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(Br)c3)ncc2S1(=O)=O
InChIInChI=1S/C20H17BrN4O3S2/c1-2-25-16-9-4-3-8-15(16)19-17(30(25,27)28)11-22-20(24-19)29-12-18(26)23-14-7-5-6-13(21)10-14/h3-11H,2,12H2,1H3,(H,23,26)
InChIKeyFWTPZLCAVSHVOS-UHFFFAOYSA-N
MW505.42 g/mol
LogP4.17
Rot. Bonds5

About N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide

N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide (PubChem CID 22424750) has the molecular formula C20H17BrN4O3S2 and a molecular weight of 505.42 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
PubChem CID22424750
Molecular FormulaC20H17BrN4O3S2
Molecular Weight505.42 g/mol
Exact Mass503.99
IUPAC NameN-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide
SMILESCCN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(Br)c3)ncc2S1(=O)=O
InChIInChI=1S/C20H17BrN4O3S2/c1-2-25-16-9-4-3-8-15(16)19-17(30(25,27)28)11-22-20(24-19)29-12-18(26)23-14-7-5-6-13(21)10-14/h3-11H,2,12H2,1H3,(H,23,26)
InChIKeyFWTPZLCAVSHVOS-UHFFFAOYSA-N
XLogP4.17
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide (CID 22424750) is N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide is CCN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(Br)c3)ncc2S1(=O)=O.
What is the InChIKey of N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
The InChIKey is FWTPZLCAVSHVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3S2/c1-2-25-16-9-4-3-8-15(16)19-17(30(25,27)28)11-22-20(24-19)29-12-18(26)23-14-7-5-6-13(21)10-14/h3-11H,2,12H2,1H3,(H,23,26).
What are the key properties of N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide?
N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide has a molecular weight of 505.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 22424750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).