2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid

C18H12N2O10S2 — CID 3605604

IUPAC2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)N(CCN1C(=O)c3ccc(C(=O)O)cc3S1(=O)=O)C2=O
InChIInChI=1S/C18H12N2O10S2/c21-15-11-3-1-9(17(23)24)7-13(11)31(27,28)19(15)5-6-20-16(22)12-4-2-10(18(25)26)8-14(12)32(20,29)30/h1-4,7-8H,5-6H2,(H,23,24)(H,25,26)
InChIKeyKYYKGEMTZCZDNT-UHFFFAOYSA-N
MW480.43 g/mol
LogP0.07
Rot. Bonds5

About 2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid

2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid (PubChem CID 3605604) has the molecular formula C18H12N2O10S2 and a molecular weight of 480.43 g/mol. Its IUPAC name is 2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
PubChem CID3605604
Molecular FormulaC18H12N2O10S2
Molecular Weight480.43 g/mol
Exact Mass479.99
IUPAC Name2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)N(CCN1C(=O)c3ccc(C(=O)O)cc3S1(=O)=O)C2=O
InChIInChI=1S/C18H12N2O10S2/c21-15-11-3-1-9(17(23)24)7-13(11)31(27,28)19(15)5-6-20-16(22)12-4-2-10(18(25)26)8-14(12)32(20,29)30/h1-4,7-8H,5-6H2,(H,23,24)(H,25,26)
InChIKeyKYYKGEMTZCZDNT-UHFFFAOYSA-N
XLogP0.07
TPSA183.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid (CID 3605604) is 2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)N(CCN1C(=O)c3ccc(C(=O)O)cc3S1(=O)=O)C2=O.
What is the InChIKey of 2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is KYYKGEMTZCZDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O10S2/c21-15-11-3-1-9(17(23)24)7-13(11)31(27,28)19(15)5-6-20-16(22)12-4-2-10(18(25)26)8-14(12)32(20,29)30/h1-4,7-8H,5-6H2,(H,23,24)(H,25,26).
What are the key properties of 2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid?
2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 480.43 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 3605604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).