5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide

C10H9BrN2O2S2 — CID 136821650

IUPAC5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide
SMILESNc1[nH+]c2c(s1)CS(=O)(=O)c1ccccc1-2.[Br-]
InChIInChI=1S/C10H8N2O2S2.BrH/c11-10-12-9-6-3-1-2-4-8(6)16(13,14)5-7(9)15-10;/h1-4H,5H2,(H2,11,12);1H
InChIKeyZMZUAHDLLREETC-UHFFFAOYSA-N
MW333.23 g/mol
LogP-1.90
Rot. Bonds

About 5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide

5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide (PubChem CID 136821650) has the molecular formula C10H9BrN2O2S2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide.

Molecular Properties

Compound Name5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide
PubChem CID136821650
Molecular FormulaC10H9BrN2O2S2
Molecular Weight333.23 g/mol
Exact Mass331.93
IUPAC Name5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide
SMILESNc1[nH+]c2c(s1)CS(=O)(=O)c1ccccc1-2.[Br-]
InChIInChI=1S/C10H8N2O2S2.BrH/c11-10-12-9-6-3-1-2-4-8(6)16(13,14)5-7(9)15-10;/h1-4H,5H2,(H2,11,12);1H
InChIKeyZMZUAHDLLREETC-UHFFFAOYSA-N
XLogP-1.90
TPSA74.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide?
The IUPAC name of 5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide (CID 136821650) is 5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide.
What is the SMILES notation for 5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide?
The canonical SMILES for 5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide is Nc1[nH+]c2c(s1)CS(=O)(=O)c1ccccc1-2.[Br-].
What is the InChIKey of 5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide?
The InChIKey is ZMZUAHDLLREETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S2.BrH/c11-10-12-9-6-3-1-2-4-8(6)16(13,14)5-7(9)15-10;/h1-4H,5H2,(H2,11,12);1H.
What are the key properties of 5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide?
5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide has a molecular weight of 333.23 g/mol, XLogP of -1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-4H-thiochromeno[4,3-d][1,3]thiazol-1-ium-2-amine bromide is sourced from PubChem (CID 136821650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).