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

C27H36N2O2S2 — CID 163016242

IUPAC(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-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(CSc4ccccc4)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H36N2O2S2/c1-17(26(31)29-13-7-8-14-29)20-11-12-27(3)15-21-24(18(2)23(27)25(20)30)28-22(33-21)16-32-19-9-5-4-6-10-19/h4-6,9-10,17-18,20,23,25,30H,7-8,11-16H2,1-3H3/t17-,18+,20+,23+,25-,27+/m0/s1
InChIKeyCCQKESUTXBJJFF-WRCQZIEESA-N
MW484.73 g/mol
LogP5.75
Rot. Bonds5

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

(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 163016242) has the molecular formula C27H36N2O2S2 and a molecular weight of 484.73 g/mol. Its IUPAC name is (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-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-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID163016242
Molecular FormulaC27H36N2O2S2
Molecular Weight484.73 g/mol
Exact Mass484.22
IUPAC Name(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-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(CSc4ccccc4)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H36N2O2S2/c1-17(26(31)29-13-7-8-14-29)20-11-12-27(3)15-21-24(18(2)23(27)25(20)30)28-22(33-21)16-32-19-9-5-4-6-10-19/h4-6,9-10,17-18,20,23,25,30H,7-8,11-16H2,1-3H3/t17-,18+,20+,23+,25-,27+/m0/s1
InChIKeyCCQKESUTXBJJFF-WRCQZIEESA-N
XLogP5.75
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-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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Launch Full Analysis

Related Compounds

(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-thiomorpholin-4-ylpropan-1-one
CID 44716675
(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
(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-[(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
(2S)-2-[(4S,4aS,5S,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-morpholin-4-ylethyl)propanamide
CID 23757053
(2S)-2-[(4S,4aS,5S,6S,8aS)-2-anilino-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 11866482
(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
2-(5-hydroxy-4,8a-dimethyl-2-phenyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3434091
(2S)-2-[(4R,4aS,5S,6S,8aR)-2-(benzylamino)-5-hydroxy-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 162813727
N-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-1-methylpyrrole-2-carboxamide
CID 11866977
(2S)-2-[(4R,4aS,5S,6R,8aR)-2-anilino-5-hydroxy-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 162802247
N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 11866712

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-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-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 163016242) is (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-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-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-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-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-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(CSc4ccccc4)nc3[C@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is CCQKESUTXBJJFF-WRCQZIEESA-N. The full InChI is InChI=1S/C27H36N2O2S2/c1-17(26(31)29-13-7-8-14-29)20-11-12-27(3)15-21-24(18(2)23(27)25(20)30)28-22(33-21)16-32-19-9-5-4-6-10-19/h4-6,9-10,17-18,20,23,25,30H,7-8,11-16H2,1-3H3/t17-,18+,20+,23+,25-,27+/m0/s1.
What are the key properties of (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-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 484.73 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-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 163016242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).