6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one

C23H25FN2O4S — CID 174185814

IUPAC6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one
SMILESO=C1Nc2c(F)cc(C(O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2CS1
InChIInChI=1S/C23H25FN2O4S/c24-19-7-14(6-15-12-31-22(28)25-21(15)19)20(27)11-26-10-16-8-18(9-23(16,29)13-26)30-17-4-2-1-3-5-17/h1-7,16,18,20,27,29H,8-13H2,(H,25,28)/t16-,18+,20?,23-/m1/s1
InChIKeyXNGBHJNZDZOEJO-FBMZSZPBSA-N
MW444.53 g/mol
LogP3.54
Rot. Bonds5

About 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one

6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one (PubChem CID 174185814) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one.

Molecular Properties

Compound Name6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one
PubChem CID174185814
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one
SMILESO=C1Nc2c(F)cc(C(O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2CS1
InChIInChI=1S/C23H25FN2O4S/c24-19-7-14(6-15-12-31-22(28)25-21(15)19)20(27)11-26-10-16-8-18(9-23(16,29)13-26)30-17-4-2-1-3-5-17/h1-7,16,18,20,27,29H,8-13H2,(H,25,28)/t16-,18+,20?,23-/m1/s1
InChIKeyXNGBHJNZDZOEJO-FBMZSZPBSA-N
XLogP3.54
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one?
The IUPAC name of 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one (CID 174185814) is 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one.
What is the SMILES notation for 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one?
The canonical SMILES for 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one is O=C1Nc2c(F)cc(C(O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2CS1.
What is the InChIKey of 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one?
The InChIKey is XNGBHJNZDZOEJO-FBMZSZPBSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c24-19-7-14(6-15-12-31-22(28)25-21(15)19)20(27)11-26-10-16-8-18(9-23(16,29)13-26)30-17-4-2-1-3-5-17/h1-7,16,18,20,27,29H,8-13H2,(H,25,28)/t16-,18+,20?,23-/m1/s1.
What are the key properties of 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one?
6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one has a molecular weight of 444.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one is sourced from PubChem (CID 174185814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).