(2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one

C27H31FN2O3S2 — CID 87972555

About (2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one

(2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one (PubChem CID 87972555) has the molecular formula C27H31FN2O3S2 and a molecular weight of 514.69 g/mol. Its IUPAC name is (2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

• Compound Name: (2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
• PubChem CID: 87972555
• Molecular Formula: C27H31FN2O3S2
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.18
• IUPAC Name: (2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
• SMILES: CC(C)[C@]1(CCc2ccc(F)cc2)CC(O)=C(Sc2cc3sc(N)nc3cc2C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C27H31FN2O3S2/c1-15(2)27(11-10-16-6-8-17(28)9-7-16)14-20(31)23(24(32)33-27)34-21-13-22-19(30-25(29)35-22)12-18(21)26(3,4)5/h6-9,12-13,15,31H,10-11,14H2,1-5H3,(H2,29,30)/t27-/m0/s1
• InChIKey: WFBHWSWFRTZKHV-MHZLTWQESA-N
• XLogP: 7.15
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?

The IUPAC name of (2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one (CID 87972555) is (2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one.

What is the SMILES notation for (2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?

The canonical SMILES for (2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one is CC(C)[C@]1(CCc2ccc(F)cc2)CC(O)=C(Sc2cc3sc(N)nc3cc2C(C)(C)C)C(=O)O1.

What is the InChIKey of (2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?

The InChIKey is WFBHWSWFRTZKHV-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31FN2O3S2/c1-15(2)27(11-10-16-6-8-17(28)9-7-16)14-20(31)23(24(32)33-27)34-21-13-22-19(30-25(29)35-22)12-18(21)26(3,4)5/h6-9,12-13,15,31H,10-11,14H2,1-5H3,(H2,29,30)/t27-/m0/s1.

What are the key properties of (2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?

(2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 514.69 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 87972555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).