5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide

C20H16F2N4O4S2 — CID 71556347

IUPAC5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
SMILESO=c1oc2cc(S(=O)(=O)Nc3nccs3)c(F)cc2n1Cc1cccc2c1CNC[C@H]2F
InChIInChI=1S/C20H16F2N4O4S2/c21-14-6-16-17(7-18(14)32(28,29)25-19-24-4-5-31-19)30-20(27)26(16)10-11-2-1-3-12-13(11)8-23-9-15(12)22/h1-7,15,23H,8-10H2,(H,24,25)/t15-/m1/s1
InChIKeyWLUFSIVJYRWNPV-OAHLLOKOSA-N
MW478.50 g/mol
LogP3.15
Rot. Bonds5

About 5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide

5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 71556347) has the molecular formula C20H16F2N4O4S2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
PubChem CID71556347
Molecular FormulaC20H16F2N4O4S2
Molecular Weight478.50 g/mol
Exact Mass478.06
IUPAC Name5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
SMILESO=c1oc2cc(S(=O)(=O)Nc3nccs3)c(F)cc2n1Cc1cccc2c1CNC[C@H]2F
InChIInChI=1S/C20H16F2N4O4S2/c21-14-6-16-17(7-18(14)32(28,29)25-19-24-4-5-31-19)30-20(27)26(16)10-11-2-1-3-12-13(11)8-23-9-15(12)22/h1-7,15,23H,8-10H2,(H,24,25)/t15-/m1/s1
InChIKeyWLUFSIVJYRWNPV-OAHLLOKOSA-N
XLogP3.15
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide (CID 71556347) is 5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide is O=c1oc2cc(S(=O)(=O)Nc3nccs3)c(F)cc2n1Cc1cccc2c1CNC[C@H]2F.
What is the InChIKey of 5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is WLUFSIVJYRWNPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H16F2N4O4S2/c21-14-6-16-17(7-18(14)32(28,29)25-19-24-4-5-31-19)30-20(27)26(16)10-11-2-1-3-12-13(11)8-23-9-15(12)22/h1-7,15,23H,8-10H2,(H,24,25)/t15-/m1/s1.
What are the key properties of 5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide has a molecular weight of 478.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[(4S)-4-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 71556347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).