5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide

C21H13F2N3O5S2 — CID 137370003

IUPAC5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
SMILESO=CC1(n2c(=O)oc3cc(S(=O)(=O)Nc4nccs4)c(F)cc32)C=CCc2ccc(F)cc21
InChIInChI=1S/C21H13F2N3O5S2/c22-13-4-3-12-2-1-5-21(11-27,14(12)8-13)26-16-9-15(23)18(10-17(16)31-20(26)28)33(29,30)25-19-24-6-7-32-19/h1,3-11H,2H2,(H,24,25)
InChIKeyUURHCJYOZPRALX-UHFFFAOYSA-N
MW489.48 g/mol
LogP3.18
Rot. Bonds5

About 5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide

5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 137370003) has the molecular formula C21H13F2N3O5S2 and a molecular weight of 489.48 g/mol. Its IUPAC name is 5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
PubChem CID137370003
Molecular FormulaC21H13F2N3O5S2
Molecular Weight489.48 g/mol
Exact Mass489.03
IUPAC Name5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
SMILESO=CC1(n2c(=O)oc3cc(S(=O)(=O)Nc4nccs4)c(F)cc32)C=CCc2ccc(F)cc21
InChIInChI=1S/C21H13F2N3O5S2/c22-13-4-3-12-2-1-5-21(11-27,14(12)8-13)26-16-9-15(23)18(10-17(16)31-20(26)28)33(29,30)25-19-24-6-7-32-19/h1,3-11H,2H2,(H,24,25)
InChIKeyUURHCJYOZPRALX-UHFFFAOYSA-N
XLogP3.18
TPSA111.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-(5-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
CID 137369749
3-[1-(3-amino-2-methylphenyl)butyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
CID 137382393
3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
CID 123762288
4-bromo-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25138353
5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477066
2,5-difluoro-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2,3-dihydro-1H-inden-2-yl]benzamide
CID 11999346
5-chloro-4-[[(1R,3R,4R,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429675
5-[(cyclopropylamino)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031635
2-fluoro-5-(propylaminomethyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031681
5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 163678723
5-ethyl-2-fluoro-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 123341644
5-chloro-4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586213

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide (CID 137370003) is 5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide is O=CC1(n2c(=O)oc3cc(S(=O)(=O)Nc4nccs4)c(F)cc32)C=CCc2ccc(F)cc21.
What is the InChIKey of 5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is UURHCJYOZPRALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O5S2/c22-13-4-3-12-2-1-5-21(11-27,14(12)8-13)26-16-9-15(23)18(10-17(16)31-20(26)28)33(29,30)25-19-24-6-7-32-19/h1,3-11H,2H2,(H,24,25).
What are the key properties of 5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide has a molecular weight of 489.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(7-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 137370003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).