2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid

C18H13N2O4S+ — CID 6851945

IUPAC2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=c1sc2[nH+]c3ccccc3n2c1=O
InChIInChI=1S/C18H12N2O4S/c21-16(22)10-24-14-8-4-1-5-11(14)9-15-17(23)20-13-7-3-2-6-12(13)19-18(20)25-15/h1-9H,10H2,(H,21,22)/p+1
InChIKeyAFJLTELTHZJQLB-UHFFFAOYSA-O
MW353.38 g/mol
LogP1.34
Rot. Bonds4

About 2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid

2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid (PubChem CID 6851945) has the molecular formula C18H13N2O4S+ and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid
PubChem CID6851945
Molecular FormulaC18H13N2O4S+
Molecular Weight353.38 g/mol
Exact Mass353.06
IUPAC Name2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=c1sc2[nH+]c3ccccc3n2c1=O
InChIInChI=1S/C18H12N2O4S/c21-16(22)10-24-14-8-4-1-5-11(14)9-15-17(23)20-13-7-3-2-6-12(13)19-18(20)25-15/h1-9H,10H2,(H,21,22)/p+1
InChIKeyAFJLTELTHZJQLB-UHFFFAOYSA-O
XLogP1.34
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-1-one
CID 4134925
2-[2-ethoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
CID 6281116
2-[2-[(Z)-[(2Z)-3-(4-ethylphenyl)-2-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 142269362
2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid
CID 706218
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid
CID 2166172
2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889151
3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 23849767
(6Z)-6-[(2-ethoxyphenyl)methylidene]-3-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 926133
2-[2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
CID 2872244
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
(2Z)-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 684666

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid (CID 6851945) is 2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C=c1sc2[nH+]c3ccccc3n2c1=O.
What is the InChIKey of 2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is AFJLTELTHZJQLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12N2O4S/c21-16(22)10-24-14-8-4-1-5-11(14)9-15-17(23)20-13-7-3-2-6-12(13)19-18(20)25-15/h1-9H,10H2,(H,21,22)/p+1.
What are the key properties of 2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid?
2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 353.38 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-4-ium-2-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 6851945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).