(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide

C26H36N2O3S2 — CID 11866613

IUPAC(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H36N2O3S2/c1-16(25(30)27-12-13-31-4)19-10-11-26(3)14-20-23(17(2)22(26)24(19)29)28-21(33-20)15-32-18-8-6-5-7-9-18/h5-9,16-17,19,22,24,29H,10-15H2,1-4H3,(H,27,30)/t16-,17-,19+,22+,24-,26-/m0/s1
InChIKeyWSESTZFJGXGMJU-QHCHOKFJSA-N
MW488.72 g/mol
LogP4.89
Rot. Bonds8

About (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide

(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 11866613) has the molecular formula C26H36N2O3S2 and a molecular weight of 488.72 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide
PubChem CID11866613
Molecular FormulaC26H36N2O3S2
Molecular Weight488.72 g/mol
Exact Mass488.22
IUPAC Name(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H36N2O3S2/c1-16(25(30)27-12-13-31-4)19-10-11-26(3)14-20-23(17(2)22(26)24(19)29)28-21(33-20)15-32-18-8-6-5-7-9-18/h5-9,16-17,19,22,24,29H,10-15H2,1-4H3,(H,27,30)/t16-,17-,19+,22+,24-,26-/m0/s1
InChIKeyWSESTZFJGXGMJU-QHCHOKFJSA-N
XLogP4.89
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide (CID 11866613) is (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is WSESTZFJGXGMJU-QHCHOKFJSA-N. The full InChI is InChI=1S/C26H36N2O3S2/c1-16(25(30)27-12-13-31-4)19-10-11-26(3)14-20-23(17(2)22(26)24(19)29)28-21(33-20)15-32-18-8-6-5-7-9-18/h5-9,16-17,19,22,24,29H,10-15H2,1-4H3,(H,27,30)/t16-,17-,19+,22+,24-,26-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide?
(2S)-2-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 488.72 g/mol, XLogP of 4.89, 8 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,6R,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 11866613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).