(2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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

C27H35ClN2O4S3 — CID 11882646

IUPAC(2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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(CS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H35ClN2O4S3/c1-16(26(32)30-10-12-35-13-11-30)20-8-9-27(3)14-21-24(17(2)23(27)25(20)31)29-22(36-21)15-37(33,34)19-6-4-18(28)5-7-19/h4-7,16-17,20,23,25,31H,8-15H2,1-3H3/t16-,17-,20+,23+,25-,27-/m0/s1
InChIKeyYBRMREKHGJVBQW-YXPBWKMWSA-N
MW583.24 g/mol
LogP5.03
Rot. Bonds5

About (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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 11882646) has the molecular formula C27H35ClN2O4S3 and a molecular weight of 583.24 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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 CID11882646
Molecular FormulaC27H35ClN2O4S3
Molecular Weight583.24 g/mol
Exact Mass582.14
IUPAC Name(2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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(CS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H35ClN2O4S3/c1-16(26(32)30-10-12-35-13-11-30)20-8-9-27(3)14-21-24(17(2)23(27)25(20)31)29-22(36-21)15-37(33,34)19-6-4-18(28)5-7-19/h4-7,16-17,20,23,25,31H,8-15H2,1-3H3/t16-,17-,20+,23+,25-,27-/m0/s1
InChIKeyYBRMREKHGJVBQW-YXPBWKMWSA-N
XLogP5.03
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.24
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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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Related Compounds

2-[2-[(4-chlorophenyl)sulfonylmethyl]-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 3862737
N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide
CID 11879804
(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
N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
CID 162811600
(2S)-2-[(4S,4aS,5S,8aS)-2-(4-fluoroanilino)-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 44716658
N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
CID 162807897
N-[5-hydroxy-4,8a-dimethyl-6-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyrazine-2-carboxamide
CID 3696790
(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 162885155
(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
CID 162832268
(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
CID 11866618
2-[5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
CID 3852277
2-(5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-morpholin-4-ylpropan-1-one
CID 3607170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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 11882646) is (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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(CS(=O)(=O)c4ccc(Cl)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-chlorophenyl)sulfonylmethyl]-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 YBRMREKHGJVBQW-YXPBWKMWSA-N. The full InChI is InChI=1S/C27H35ClN2O4S3/c1-16(26(32)30-10-12-35-13-11-30)20-8-9-27(3)14-21-24(17(2)23(27)25(20)31)29-22(36-21)15-37(33,34)19-6-4-18(28)5-7-19/h4-7,16-17,20,23,25,31H,8-15H2,1-3H3/t16-,17-,20+,23+,25-,27-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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 583.24 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-chlorophenyl)sulfonylmethyl]-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 11882646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).