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

C21H13F2N3O5S2 — CID 137369749

IUPAC5-fluoro-3-(5-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=CCc2c(F)cccc21
InChIInChI=1S/C21H13F2N3O5S2/c22-14-5-1-4-13-12(14)3-2-6-21(13,11-27)26-16-9-15(23)18(10-17(16)31-20(26)28)33(29,30)25-19-24-7-8-32-19/h1-2,4-11H,3H2,(H,24,25)
InChIKeyYYVICMOTRAHQPP-UHFFFAOYSA-N
MW489.48 g/mol
LogP3.18
Rot. Bonds5

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

5-fluoro-3-(5-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 137369749) has the molecular formula C21H13F2N3O5S2 and a molecular weight of 489.48 g/mol. Its IUPAC name is 5-fluoro-3-(5-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-(5-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
PubChem CID137369749
Molecular FormulaC21H13F2N3O5S2
Molecular Weight489.48 g/mol
Exact Mass489.03
IUPAC Name5-fluoro-3-(5-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=CCc2c(F)cccc21
InChIInChI=1S/C21H13F2N3O5S2/c22-14-5-1-4-13-12(14)3-2-6-21(13,11-27)26-16-9-15(23)18(10-17(16)31-20(26)28)33(29,30)25-19-24-7-8-32-19/h1-2,4-11H,3H2,(H,24,25)
InChIKeyYYVICMOTRAHQPP-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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(5-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-(5-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide (CID 137369749) is 5-fluoro-3-(5-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-(5-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-(5-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=CCc2c(F)cccc21.
What is the InChIKey of 5-fluoro-3-(5-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is YYVICMOTRAHQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O5S2/c22-14-5-1-4-13-12(14)3-2-6-21(13,11-27)26-16-9-15(23)18(10-17(16)31-20(26)28)33(29,30)25-19-24-7-8-32-19/h1-2,4-11H,3H2,(H,24,25).
What are the key properties of 5-fluoro-3-(5-fluoro-1-formyl-4H-naphthalen-1-yl)-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
5-fluoro-3-(5-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-(5-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 137369749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).