3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid

C21H16N2O3S — CID 87398101

IUPAC3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(c2cnc3ccccn23)=CC(OCc2ccccc2)C1=S
InChIInChI=1S/C21H16N2O3S/c24-21(25)16-10-15(17-12-22-19-8-4-5-9-23(17)19)11-18(20(16)27)26-13-14-6-2-1-3-7-14/h1-12,18H,13H2,(H,24,25)
InChIKeyNZSIWKANTYXTCI-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.70
Rot. Bonds5

About 3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid

3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 87398101) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid
PubChem CID87398101
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(c2cnc3ccccn23)=CC(OCc2ccccc2)C1=S
InChIInChI=1S/C21H16N2O3S/c24-21(25)16-10-15(17-12-22-19-8-4-5-9-23(17)19)11-18(20(16)27)26-13-14-6-2-1-3-7-14/h1-12,18H,13H2,(H,24,25)
InChIKeyNZSIWKANTYXTCI-UHFFFAOYSA-N
XLogP3.70
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid (CID 87398101) is 3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC(c2cnc3ccccn23)=CC(OCc2ccccc2)C1=S.
What is the InChIKey of 3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is NZSIWKANTYXTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c24-21(25)16-10-15(17-12-22-19-8-4-5-9-23(17)19)11-18(20(16)27)26-13-14-6-2-1-3-7-14/h1-12,18H,13H2,(H,24,25).
What are the key properties of 3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid?
3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 376.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazo[1,2-a]pyridin-3-yl-5-phenylmethoxy-6-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 87398101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).