2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid

C12H8N2O10S2 — CID 3257804

IUPAC2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2cc3c(cc2S1(=O)=O)S(=O)(=O)N(CC(=O)O)C3=O
InChIInChI=1S/C12H8N2O10S2/c15-9(16)3-13-11(19)5-1-6-8(2-7(5)25(13,21)22)26(23,24)14(12(6)20)4-10(17)18/h1-2H,3-4H2,(H,15,16)(H,17,18)
InChIKeyNSWHGJVEBFFGAV-UHFFFAOYSA-N
MW404.33 g/mol
LogP-1.86
Rot. Bonds4

About 2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid

2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid (PubChem CID 3257804) has the molecular formula C12H8N2O10S2 and a molecular weight of 404.33 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid
PubChem CID3257804
Molecular FormulaC12H8N2O10S2
Molecular Weight404.33 g/mol
Exact Mass403.96
IUPAC Name2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2cc3c(cc2S1(=O)=O)S(=O)(=O)N(CC(=O)O)C3=O
InChIInChI=1S/C12H8N2O10S2/c15-9(16)3-13-11(19)5-1-6-8(2-7(5)25(13,21)22)26(23,24)14(12(6)20)4-10(17)18/h1-2H,3-4H2,(H,15,16)(H,17,18)
InChIKeyNSWHGJVEBFFGAV-UHFFFAOYSA-N
XLogP-1.86
TPSA183.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid (CID 3257804) is 2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid is O=C(O)CN1C(=O)c2cc3c(cc2S1(=O)=O)S(=O)(=O)N(CC(=O)O)C3=O.
What is the InChIKey of 2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid?
The InChIKey is NSWHGJVEBFFGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O10S2/c15-9(16)3-13-11(19)5-1-6-8(2-7(5)25(13,21)22)26(23,24)14(12(6)20)4-10(17)18/h1-2H,3-4H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid?
2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid has a molecular weight of 404.33 g/mol, XLogP of -1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 3257804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).