4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid

C25H15Cl2FN4O5S — CID 122623950

IUPAC4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid
SMILESO=C(O)c1scc(-c2nc(C3(O)CCc4cc(-c5cc(Cl)ccc5-c5cnco5)c[n+]([O-])c43)[nH]c2Cl)c1F
InChIInChI=1S/C25H15Cl2FN4O5S/c26-13-1-2-14(17-7-29-10-37-17)15(6-13)12-5-11-3-4-25(35,21(11)32(36)8-12)24-30-19(22(27)31-24)16-9-38-20(18(16)28)23(33)34/h1-2,5-10,35H,3-4H2,(H,30,31)(H,33,34)
InChIKeyNYQQILFKXITFOX-UHFFFAOYSA-N
MW573.39 g/mol
LogP5.42
Rot. Bonds5

About 4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid

4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 122623950) has the molecular formula C25H15Cl2FN4O5S and a molecular weight of 573.39 g/mol. Its IUPAC name is 4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid
PubChem CID122623950
Molecular FormulaC25H15Cl2FN4O5S
Molecular Weight573.39 g/mol
Exact Mass572.01
IUPAC Name4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid
SMILESO=C(O)c1scc(-c2nc(C3(O)CCc4cc(-c5cc(Cl)ccc5-c5cnco5)c[n+]([O-])c43)[nH]c2Cl)c1F
InChIInChI=1S/C25H15Cl2FN4O5S/c26-13-1-2-14(17-7-29-10-37-17)15(6-13)12-5-11-3-4-25(35,21(11)32(36)8-12)24-30-19(22(27)31-24)16-9-38-20(18(16)28)23(33)34/h1-2,5-10,35H,3-4H2,(H,30,31)(H,33,34)
InChIKeyNYQQILFKXITFOX-UHFFFAOYSA-N
XLogP5.42
TPSA139.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.39
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid (CID 122623950) is 4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid is O=C(O)c1scc(-c2nc(C3(O)CCc4cc(-c5cc(Cl)ccc5-c5cnco5)c[n+]([O-])c43)[nH]c2Cl)c1F.
What is the InChIKey of 4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is NYQQILFKXITFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2FN4O5S/c26-13-1-2-14(17-7-29-10-37-17)15(6-13)12-5-11-3-4-25(35,21(11)32(36)8-12)24-30-19(22(27)31-24)16-9-38-20(18(16)28)23(33)34/h1-2,5-10,35H,3-4H2,(H,30,31)(H,33,34).
What are the key properties of 4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 573.39 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[3-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 122623950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).