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

C26H35N3O2S — CID 11866482

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

(2S)-2-[(4S,4aS,5S,6S,8aS)-2-anilino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 11866482) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6S,8aS)-2-anilino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[(4S,4aS,5S,6S,8aS)-2-anilino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 11866482
• Molecular Formula: C26H35N3O2S
• Molecular Weight: 453.65 g/mol
• Exact Mass: 453.24
• IUPAC Name: (2S)-2-[(4S,4aS,5S,6S,8aS)-2-anilino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one
• SMILES: C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@]2(C)Cc3sc(Nc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O
• InChI: InChI=1S/C26H35N3O2S/c1-16(24(31)29-13-7-8-14-29)19-11-12-26(3)15-20-22(17(2)21(26)23(19)30)28-25(32-20)27-18-9-5-4-6-10-18/h4-6,9-10,16-17,19,21,23,30H,7-8,11-15H2,1-3H3,(H,27,28)/t16-,17-,19-,21+,23-,26-/m0/s1
• InChIKey: CASUEGMMSOOFES-RSLISJKCSA-N
• XLogP: 5.20
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4S,4aS,5S,6S,8aS)-2-anilino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 11866482) is (2S)-2-[(4S,4aS,5S,6S,8aS)-2-anilino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one.

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

The canonical SMILES for (2S)-2-[(4S,4aS,5S,6S,8aS)-2-anilino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one is C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@]2(C)Cc3sc(Nc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O.

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

The InChIKey is CASUEGMMSOOFES-RSLISJKCSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-16(24(31)29-13-7-8-14-29)19-11-12-26(3)15-20-22(17(2)21(26)23(19)30)28-25(32-20)27-18-9-5-4-6-10-18/h4-6,9-10,16-17,19,21,23,30H,7-8,11-15H2,1-3H3,(H,27,28)/t16-,17-,19-,21+,23-,26-/m0/s1.

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

(2S)-2-[(4S,4aS,5S,6S,8aS)-2-anilino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 453.65 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S,4aS,5S,6S,8aS)-2-anilino-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 11866482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).