5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide

C14H13FN4O4S2 — CID 137382312

IUPAC5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
SMILESC[C@H]1CC1Cn1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)c(F)cc21
InChIInChI=1S/C14H13FN4O4S2/c1-7-2-8(7)5-19-10-3-9(15)12(4-11(10)23-14(19)20)25(21,22)18-13-16-6-17-24-13/h3-4,6-8H,2,5H2,1H3,(H,16,17,18)/t7-,8?/m0/s1
InChIKeyAMTWKTUCESUHFO-JAMMHHFISA-N
MW384.41 g/mol
LogP2.04
Rot. Bonds5

About 5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide

5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 137382312) has the molecular formula C14H13FN4O4S2 and a molecular weight of 384.41 g/mol. Its IUPAC name is 5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
PubChem CID137382312
Molecular FormulaC14H13FN4O4S2
Molecular Weight384.41 g/mol
Exact Mass384.04
IUPAC Name5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
SMILESC[C@H]1CC1Cn1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)c(F)cc21
InChIInChI=1S/C14H13FN4O4S2/c1-7-2-8(7)5-19-10-3-9(15)12(4-11(10)23-14(19)20)25(21,22)18-13-16-6-17-24-13/h3-4,6-8H,2,5H2,1H3,(H,16,17,18)/t7-,8?/m0/s1
InChIKeyAMTWKTUCESUHFO-JAMMHHFISA-N
XLogP2.04
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide (CID 137382312) is 5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide is C[C@H]1CC1Cn1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)c(F)cc21.
What is the InChIKey of 5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is AMTWKTUCESUHFO-JAMMHHFISA-N. The full InChI is InChI=1S/C14H13FN4O4S2/c1-7-2-8(7)5-19-10-3-9(15)12(4-11(10)23-14(19)20)25(21,22)18-13-16-6-17-24-13/h3-4,6-8H,2,5H2,1H3,(H,16,17,18)/t7-,8?/m0/s1.
What are the key properties of 5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide has a molecular weight of 384.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 137382312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).