(2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one

C26H34FN3O2S2 — CID 44716658

About (2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one

(2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 44716658) has the molecular formula C26H34FN3O2S2 and a molecular weight of 503.71 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one
• PubChem CID: 44716658
• Molecular Formula: C26H34FN3O2S2
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.21
• IUPAC Name: (2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one
• SMILES: C[C@H](C(=O)N1CCSCC1)C1CC[C@@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
• InChI: InChI=1S/C26H34FN3O2S2/c1-15(24(32)30-10-12-33-13-11-30)19-8-9-26(3)14-20-22(16(2)21(26)23(19)31)29-25(34-20)28-18-6-4-17(27)5-7-18/h4-7,15-16,19,21,23,31H,8-14H2,1-3H3,(H,28,29)/t15-,16-,19?,21+,23-,26-/m0/s1
• InChIKey: YWFHBIYVOHQDNL-BYOGODCKSA-N
• XLogP: 5.29
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one?

The IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one (CID 44716658) is (2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one.

What is the SMILES notation for (2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one?

The canonical SMILES for (2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one is C[C@H](C(=O)N1CCSCC1)C1CC[C@@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O.

What is the InChIKey of (2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one?

The InChIKey is YWFHBIYVOHQDNL-BYOGODCKSA-N. The full InChI is InChI=1S/C26H34FN3O2S2/c1-15(24(32)30-10-12-33-13-11-30)19-8-9-26(3)14-20-22(16(2)21(26)23(19)31)29-25(34-20)28-18-6-4-17(27)5-7-18/h4-7,15-16,19,21,23,31H,8-14H2,1-3H3,(H,28,29)/t15-,16-,19?,21+,23-,26-/m0/s1.

What are the key properties of (2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one?

(2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 503.71 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 44716658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).