(2S)-2-[(4S,4aS,5S,6R,8aS)-2-(4-fluorophenyl)-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

C26H33FN2O2S — CID 26763305

IUPAC(2S)-2-[(4S,4aS,5S,6R,8aS)-2-(4-fluorophenyl)-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
SMILESC[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@]2(C)Cc3sc(-c4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H33FN2O2S/c1-15(25(31)29-12-4-5-13-29)19-10-11-26(3)14-20-22(16(2)21(26)23(19)30)28-24(32-20)17-6-8-18(27)9-7-17/h6-9,15-16,19,21,23,30H,4-5,10-14H2,1-3H3/t15-,16-,19+,21+,23-,26-/m0/s1
InChIKeyAQOXMWFKBNVYPN-QXLMHGPXSA-N
MW456.63 g/mol
LogP5.26
Rot. Bonds3

About (2S)-2-[(4S,4aS,5S,6R,8aS)-2-(4-fluorophenyl)-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,6R,8aS)-2-(4-fluorophenyl)-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 26763305) has the molecular formula C26H33FN2O2S and a molecular weight of 456.63 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6R,8aS)-2-(4-fluorophenyl)-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,6R,8aS)-2-(4-fluorophenyl)-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 CID26763305
Molecular FormulaC26H33FN2O2S
Molecular Weight456.63 g/mol
Exact Mass456.22
IUPAC Name(2S)-2-[(4S,4aS,5S,6R,8aS)-2-(4-fluorophenyl)-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
SMILESC[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@]2(C)Cc3sc(-c4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H33FN2O2S/c1-15(25(31)29-12-4-5-13-29)19-10-11-26(3)14-20-22(16(2)21(26)23(19)30)28-24(32-20)17-6-8-18(27)9-7-17/h6-9,15-16,19,21,23,30H,4-5,10-14H2,1-3H3/t15-,16-,19+,21+,23-,26-/m0/s1
InChIKeyAQOXMWFKBNVYPN-QXLMHGPXSA-N
XLogP5.26
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4S,4aS,5S,6R,8aS)-2-(4-fluorophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,6R,8aS)-2-(4-fluorophenyl)-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,6R,8aS)-2-(4-fluorophenyl)-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 26763305) is (2S)-2-[(4S,4aS,5S,6R,8aS)-2-(4-fluorophenyl)-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,6R,8aS)-2-(4-fluorophenyl)-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,6R,8aS)-2-(4-fluorophenyl)-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(-c4ccc(F)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,6R,8aS)-2-(4-fluorophenyl)-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 AQOXMWFKBNVYPN-QXLMHGPXSA-N. The full InChI is InChI=1S/C26H33FN2O2S/c1-15(25(31)29-12-4-5-13-29)19-10-11-26(3)14-20-22(16(2)21(26)23(19)30)28-24(32-20)17-6-8-18(27)9-7-17/h6-9,15-16,19,21,23,30H,4-5,10-14H2,1-3H3/t15-,16-,19+,21+,23-,26-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,6R,8aS)-2-(4-fluorophenyl)-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,6R,8aS)-2-(4-fluorophenyl)-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 456.63 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,6R,8aS)-2-(4-fluorophenyl)-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 26763305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).