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

C24H16N2O4S — CID 23849767

IUPAC3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccccc2C=c2sc3nc4ccccc4n3c2=O)c1
InChIInChI=1S/C24H16N2O4S/c27-22-21(31-24-25-18-9-2-3-10-19(18)26(22)24)13-16-7-1-4-11-20(16)30-14-15-6-5-8-17(12-15)23(28)29/h1-13H,14H2,(H,28,29)
InChIKeyPPOFRYUQNUQRNU-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.73
Rot. Bonds5

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

3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 23849767) has the molecular formula C24H16N2O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID23849767
Molecular FormulaC24H16N2O4S
Molecular Weight428.47 g/mol
Exact Mass428.08
IUPAC Name3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccccc2C=c2sc3nc4ccccc4n3c2=O)c1
InChIInChI=1S/C24H16N2O4S/c27-22-21(31-24-25-18-9-2-3-10-19(18)26(22)24)13-16-7-1-4-11-20(16)30-14-15-6-5-8-17(12-15)23(28)29/h1-13H,14H2,(H,28,29)
InChIKeyPPOFRYUQNUQRNU-UHFFFAOYSA-N
XLogP3.73
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 23849767) is 3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccccc2C=c2sc3nc4ccccc4n3c2=O)c1.
What is the InChIKey of 3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is PPOFRYUQNUQRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4S/c27-22-21(31-24-25-18-9-2-3-10-19(18)26(22)24)13-16-7-1-4-11-20(16)30-14-15-6-5-8-17(12-15)23(28)29/h1-13H,14H2,(H,28,29).
What are the key properties of 3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 428.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 23849767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).