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

C26H35ClN2O4S — CID 11866602

IUPAC(2S)-2-[(4S,4aS,5S,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-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(COc4cccc(Cl)c4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H35ClN2O4S/c1-15(25(31)28-10-11-32-4)19-8-9-26(3)13-20-23(16(2)22(26)24(19)30)29-21(34-20)14-33-18-7-5-6-17(27)12-18/h5-7,12,15-16,19,22,24,30H,8-11,13-14H2,1-4H3,(H,28,31)/t15-,16-,19-,22+,24-,26-/m0/s1
InChIKeyMCWBPTVVJBQHPI-CMJUNDPWSA-N
MW507.10 g/mol
LogP4.83
Rot. Bonds8

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

(2S)-2-[(4S,4aS,5S,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 11866602) has the molecular formula C26H35ClN2O4S and a molecular weight of 507.10 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-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,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide
PubChem CID11866602
Molecular FormulaC26H35ClN2O4S
Molecular Weight507.10 g/mol
Exact Mass506.20
IUPAC Name(2S)-2-[(4S,4aS,5S,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-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(COc4cccc(Cl)c4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H35ClN2O4S/c1-15(25(31)28-10-11-32-4)19-8-9-26(3)13-20-23(16(2)22(26)24(19)30)29-21(34-20)14-33-18-7-5-6-17(27)12-18/h5-7,12,15-16,19,22,24,30H,8-11,13-14H2,1-4H3,(H,28,31)/t15-,16-,19-,22+,24-,26-/m0/s1
InChIKeyMCWBPTVVJBQHPI-CMJUNDPWSA-N
XLogP4.83
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.10
LogP ≤ 54.83
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,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-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,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-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,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide (CID 11866602) is (2S)-2-[(4S,4aS,5S,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-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,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-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,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-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(COc4cccc(Cl)c4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is MCWBPTVVJBQHPI-CMJUNDPWSA-N. The full InChI is InChI=1S/C26H35ClN2O4S/c1-15(25(31)28-10-11-32-4)19-8-9-26(3)13-20-23(16(2)22(26)24(19)30)29-21(34-20)14-33-18-7-5-6-17(27)12-18/h5-7,12,15-16,19,22,24,30H,8-11,13-14H2,1-4H3,(H,28,31)/t15-,16-,19-,22+,24-,26-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide?
(2S)-2-[(4S,4aS,5S,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 507.10 g/mol, XLogP of 4.83, 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,6S,8aS)-2-[(3-chlorophenoxy)methyl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 11866602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).