trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol

C14H17FN2O2S — CID 154025218

About trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol

trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol (PubChem CID 154025218) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol
• PubChem CID: 154025218
• Molecular Formula: C14H17FN2O2S
• Molecular Weight: 296.37 g/mol
• Exact Mass: 296.10
• IUPAC Name: trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol
• SMILES: COc1cc(F)c2nc(N[C@H]3CCCC[C@@H]3O)sc2c1
• InChI: InChI=1S/C14H17FN2O2S/c1-19-8-6-9(15)13-12(7-8)20-14(17-13)16-10-4-2-3-5-11(10)18/h6-7,10-11,18H,2-5H2,1H3,(H,16,17)/t10-,11-/m0/s1
• InChIKey: GSWNFGDGFJIFAY-QWRGUYRKSA-N
• XLogP: 3.16
• TPSA: 54.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.37
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol?

The IUPAC name of trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol (CID 154025218) is trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol.

What is the SMILES notation for trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol is COc1cc(F)c2nc(N[C@H]3CCCC[C@@H]3O)sc2c1.

What is the InChIKey of trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol?

The InChIKey is GSWNFGDGFJIFAY-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-19-8-6-9(15)13-12(7-8)20-14(17-13)16-10-4-2-3-5-11(10)18/h6-7,10-11,18H,2-5H2,1H3,(H,16,17)/t10-,11-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol?

trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol has a molecular weight of 296.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 154025218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).