5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane

C21H14ClF6N3O3S — CID 142327253

IUPAC5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane
SMILESO=C(O)c1ccc(/C=C/C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cncc12.S
InChIInChI=1S/C21H12ClF6N3O3.H2S/c22-13-6-11(5-12(7-13)20(23,24)25)19(21(26,27)28)8-14(30-34-19)1-2-15-3-4-16(18(32)33)17-9-29-10-31(15)17;/h1-7,9-10H,8H2,(H,32,33);1H2/b2-1+;
InChIKeyQMILOEMGYQUFDM-TYYBGVCCSA-N
MW537.87 g/mol
LogP6.06
Rot. Bonds4

About 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane

5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane (PubChem CID 142327253) has the molecular formula C21H14ClF6N3O3S and a molecular weight of 537.87 g/mol. Its IUPAC name is 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane.

Molecular Properties

Compound Name5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane
PubChem CID142327253
Molecular FormulaC21H14ClF6N3O3S
Molecular Weight537.87 g/mol
Exact Mass537.03
IUPAC Name5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane
SMILESO=C(O)c1ccc(/C=C/C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cncc12.S
InChIInChI=1S/C21H12ClF6N3O3.H2S/c22-13-6-11(5-12(7-13)20(23,24)25)19(21(26,27)28)8-14(30-34-19)1-2-15-3-4-16(18(32)33)17-9-29-10-31(15)17;/h1-7,9-10H,8H2,(H,32,33);1H2/b2-1+;
InChIKeyQMILOEMGYQUFDM-TYYBGVCCSA-N
XLogP6.06
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-Chloroimidazo[1,2-a]pyridin-2-yl)benzenecarboxylic acid
CID 16195721
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CID 90406689
US10273222, Example 19
CID 90406852
US10273222, Example 81
CID 90407042
US10273222, Example 39
CID 90407084
US10273222, Example 31
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US10273222, Example 127
CID 90407438
US10273222, Example 105
CID 90407510
US10273222, Example 27
CID 90407517
US10273222, Example 113
CID 90407543
US10273222, Example 29
CID 90407571

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane?
The IUPAC name of 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane (CID 142327253) is 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane.
What is the SMILES notation for 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane?
The canonical SMILES for 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane is O=C(O)c1ccc(/C=C/C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cncc12.S.
What is the InChIKey of 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane?
The InChIKey is QMILOEMGYQUFDM-TYYBGVCCSA-N. The full InChI is InChI=1S/C21H12ClF6N3O3.H2S/c22-13-6-11(5-12(7-13)20(23,24)25)19(21(26,27)28)8-14(30-34-19)1-2-15-3-4-16(18(32)33)17-9-29-10-31(15)17;/h1-7,9-10H,8H2,(H,32,33);1H2/b2-1+;.
What are the key properties of 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane?
5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane has a molecular weight of 537.87 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylic acid;sulfane is sourced from PubChem (CID 142327253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).