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

C20H31N3O2S2 — CID 163127055

IUPAC(2S)-2-[(4R,4aS,5S,6R,8aR)-2-amino-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
SMILESC[C@H](C(=O)N1CCSCC1)[C@H]1CC[C@]2(C)Cc3sc(N)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C20H31N3O2S2/c1-11(18(25)23-6-8-26-9-7-23)13-4-5-20(3)10-14-16(22-19(21)27-14)12(2)15(20)17(13)24/h11-13,15,17,24H,4-10H2,1-3H3,(H2,21,22)/t11-,12+,13+,15+,17-,20+/m0/s1
InChIKeyDSBBWSIDXWGUHJ-HTYZFXAWSA-N
MW409.62 g/mol
LogP2.99
Rot. Bonds2

About (2S)-2-[(4R,4aS,5S,6R,8aR)-2-amino-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-[(4R,4aS,5S,6R,8aR)-2-amino-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 163127055) has the molecular formula C20H31N3O2S2 and a molecular weight of 409.62 g/mol. Its IUPAC name is (2S)-2-[(4R,4aS,5S,6R,8aR)-2-amino-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-[(4R,4aS,5S,6R,8aR)-2-amino-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 CID163127055
Molecular FormulaC20H31N3O2S2
Molecular Weight409.62 g/mol
Exact Mass409.19
IUPAC Name(2S)-2-[(4R,4aS,5S,6R,8aR)-2-amino-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
SMILESC[C@H](C(=O)N1CCSCC1)[C@H]1CC[C@]2(C)Cc3sc(N)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C20H31N3O2S2/c1-11(18(25)23-6-8-26-9-7-23)13-4-5-20(3)10-14-16(22-19(21)27-14)12(2)15(20)17(13)24/h11-13,15,17,24H,4-10H2,1-3H3,(H2,21,22)/t11-,12+,13+,15+,17-,20+/m0/s1
InChIKeyDSBBWSIDXWGUHJ-HTYZFXAWSA-N
XLogP2.99
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,4aS,5S,6R,8aR)-2-amino-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-[(4R,4aS,5S,6R,8aR)-2-amino-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 163127055) is (2S)-2-[(4R,4aS,5S,6R,8aR)-2-amino-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-[(4R,4aS,5S,6R,8aR)-2-amino-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-[(4R,4aS,5S,6R,8aR)-2-amino-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)[C@H]1CC[C@]2(C)Cc3sc(N)nc3[C@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4R,4aS,5S,6R,8aR)-2-amino-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 DSBBWSIDXWGUHJ-HTYZFXAWSA-N. The full InChI is InChI=1S/C20H31N3O2S2/c1-11(18(25)23-6-8-26-9-7-23)13-4-5-20(3)10-14-16(22-19(21)27-14)12(2)15(20)17(13)24/h11-13,15,17,24H,4-10H2,1-3H3,(H2,21,22)/t11-,12+,13+,15+,17-,20+/m0/s1.
What are the key properties of (2S)-2-[(4R,4aS,5S,6R,8aR)-2-amino-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-[(4R,4aS,5S,6R,8aR)-2-amino-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 409.62 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,4aS,5S,6R,8aR)-2-amino-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 163127055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).