2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone

C26H34N2O4S — CID 11867028

IUPAC2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone
SMILESC[C@]1(CO)[C@H]2Cc3sc(-c4ccccc4)nc3[C@@H](CC(=O)N3CCOCC3)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C26H34N2O4S/c1-25-9-8-21(30)26(2,16-29)20(25)15-19-23(27-24(33-19)17-6-4-3-5-7-17)18(25)14-22(31)28-10-12-32-13-11-28/h3-7,18,20-21,29-30H,8-16H2,1-2H3/t18-,20+,21-,25+,26+/m1/s1
InChIKeyIKHSMQDOADLCFK-NWVKHJTRSA-N
MW470.64 g/mol
LogP3.47
Rot. Bonds4

About 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone

2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone (PubChem CID 11867028) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone
PubChem CID11867028
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone
SMILESC[C@]1(CO)[C@H]2Cc3sc(-c4ccccc4)nc3[C@@H](CC(=O)N3CCOCC3)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C26H34N2O4S/c1-25-9-8-21(30)26(2,16-29)20(25)15-19-23(27-24(33-19)17-6-4-3-5-7-17)18(25)14-22(31)28-10-12-32-13-11-28/h3-7,18,20-21,29-30H,8-16H2,1-2H3/t18-,20+,21-,25+,26+/m1/s1
InChIKeyIKHSMQDOADLCFK-NWVKHJTRSA-N
XLogP3.47
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone (CID 11867028) is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone is C[C@]1(CO)[C@H]2Cc3sc(-c4ccccc4)nc3[C@@H](CC(=O)N3CCOCC3)[C@]2(C)CC[C@H]1O.
What is the InChIKey of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone?
The InChIKey is IKHSMQDOADLCFK-NWVKHJTRSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-25-9-8-21(30)26(2,16-29)20(25)15-19-23(27-24(33-19)17-6-4-3-5-7-17)18(25)14-22(31)28-10-12-32-13-11-28/h3-7,18,20-21,29-30H,8-16H2,1-2H3/t18-,20+,21-,25+,26+/m1/s1.
What are the key properties of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone?
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 470.64 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 11867028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).