(5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid

C9H11BrN2O4S2 — CID 156570566

IUPAC(5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid
SMILESCN1C(C(=O)O)C[C@@H](c2ccc(Br)s2)NS1(=O)=O
InChIInChI=1S/C9H11BrN2O4S2/c1-12-6(9(13)14)4-5(11-18(12,15)16)7-2-3-8(10)17-7/h2-3,5-6,11H,4H2,1H3,(H,13,14)/t5-,6?/m0/s1
InChIKeySLULXFXSNTWKFN-ZBHICJROSA-N
MW355.24 g/mol
LogP1.17
Rot. Bonds2

About (5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid

(5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid (PubChem CID 156570566) has the molecular formula C9H11BrN2O4S2 and a molecular weight of 355.24 g/mol. Its IUPAC name is (5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid
PubChem CID156570566
Molecular FormulaC9H11BrN2O4S2
Molecular Weight355.24 g/mol
Exact Mass353.93
IUPAC Name(5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid
SMILESCN1C(C(=O)O)C[C@@H](c2ccc(Br)s2)NS1(=O)=O
InChIInChI=1S/C9H11BrN2O4S2/c1-12-6(9(13)14)4-5(11-18(12,15)16)7-2-3-8(10)17-7/h2-3,5-6,11H,4H2,1H3,(H,13,14)/t5-,6?/m0/s1
InChIKeySLULXFXSNTWKFN-ZBHICJROSA-N
XLogP1.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid?
The IUPAC name of (5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid (CID 156570566) is (5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid.
What is the SMILES notation for (5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid?
The canonical SMILES for (5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid is CN1C(C(=O)O)C[C@@H](c2ccc(Br)s2)NS1(=O)=O.
What is the InChIKey of (5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid?
The InChIKey is SLULXFXSNTWKFN-ZBHICJROSA-N. The full InChI is InChI=1S/C9H11BrN2O4S2/c1-12-6(9(13)14)4-5(11-18(12,15)16)7-2-3-8(10)17-7/h2-3,5-6,11H,4H2,1H3,(H,13,14)/t5-,6?/m0/s1.
What are the key properties of (5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid?
(5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid has a molecular weight of 355.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid is sourced from PubChem (CID 156570566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).