3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid

C11H14N2O5S — CID 117215119

IUPAC3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)C1=CC(C(=O)N2CCCCCC2)=NS1(=O)=O
InChIInChI=1S/C11H14N2O5S/c14-10(13-5-3-1-2-4-6-13)8-7-9(11(15)16)19(17,18)12-8/h7H,1-6H2,(H,15,16)
InChIKeyZVUZHSQEKISLSC-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.14
Rot. Bonds2

About 3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid

3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid (PubChem CID 117215119) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid
PubChem CID117215119
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)C1=CC(C(=O)N2CCCCCC2)=NS1(=O)=O
InChIInChI=1S/C11H14N2O5S/c14-10(13-5-3-1-2-4-6-13)8-7-9(11(15)16)19(17,18)12-8/h7H,1-6H2,(H,15,16)
InChIKeyZVUZHSQEKISLSC-UHFFFAOYSA-N
XLogP0.14
TPSA104.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid (CID 117215119) is 3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid is O=C(O)C1=CC(C(=O)N2CCCCCC2)=NS1(=O)=O.
What is the InChIKey of 3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
The InChIKey is ZVUZHSQEKISLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c14-10(13-5-3-1-2-4-6-13)8-7-9(11(15)16)19(17,18)12-8/h7H,1-6H2,(H,15,16).
What are the key properties of 3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-1,1-dioxo-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117215119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).