N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide

C18H13FN4O3S2 — CID 90624763

IUPACN-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide
SMILESO=S(=O)(Nc1cccc(-c2csc(Nc3ccccc3F)n2)c1)c1cnoc1
InChIInChI=1S/C18H13FN4O3S2/c19-15-6-1-2-7-16(15)21-18-22-17(11-27-18)12-4-3-5-13(8-12)23-28(24,25)14-9-20-26-10-14/h1-11,23H,(H,21,22)
InChIKeyWVAGYNUCHHUNIF-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.48
Rot. Bonds6

About N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide

N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide (PubChem CID 90624763) has the molecular formula C18H13FN4O3S2 and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide
PubChem CID90624763
Molecular FormulaC18H13FN4O3S2
Molecular Weight416.46 g/mol
Exact Mass416.04
IUPAC NameN-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide
SMILESO=S(=O)(Nc1cccc(-c2csc(Nc3ccccc3F)n2)c1)c1cnoc1
InChIInChI=1S/C18H13FN4O3S2/c19-15-6-1-2-7-16(15)21-18-22-17(11-27-18)12-4-3-5-13(8-12)23-28(24,25)14-9-20-26-10-14/h1-11,23H,(H,21,22)
InChIKeyWVAGYNUCHHUNIF-UHFFFAOYSA-N
XLogP4.48
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide (CID 90624763) is N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide is O=S(=O)(Nc1cccc(-c2csc(Nc3ccccc3F)n2)c1)c1cnoc1.
What is the InChIKey of N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide?
The InChIKey is WVAGYNUCHHUNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3S2/c19-15-6-1-2-7-16(15)21-18-22-17(11-27-18)12-4-3-5-13(8-12)23-28(24,25)14-9-20-26-10-14/h1-11,23H,(H,21,22).
What are the key properties of N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide?
N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide has a molecular weight of 416.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 90624763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).