methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate

C27H41NO3S — CID 91277269

IUPACmethyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate
SMILESCOC(=O)CCCCCCCCC=C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)CC(C)(C)C
InChIInChI=1S/C27H41NO3S/c1-27(2,3)20-24(29)28-23(21-32-26(28)22-16-12-11-13-17-22)18-14-9-7-5-6-8-10-15-19-25(30)31-4/h11-14,16-18,23,26H,5-10,15,19-21H2,1-4H3/t23-,26-/m1/s1
InChIKeyMVUOEBIQBLUILE-ZEQKJWHPSA-N
MW459.70 g/mol
LogP6.92
Rot. Bonds12

About methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate

methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate (PubChem CID 91277269) has the molecular formula C27H41NO3S and a molecular weight of 459.70 g/mol. Its IUPAC name is methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate.

Molecular Properties

Compound Namemethyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate
PubChem CID91277269
Molecular FormulaC27H41NO3S
Molecular Weight459.70 g/mol
Exact Mass459.28
IUPAC Namemethyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate
SMILESCOC(=O)CCCCCCCCC=C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)CC(C)(C)C
InChIInChI=1S/C27H41NO3S/c1-27(2,3)20-24(29)28-23(21-32-26(28)22-16-12-11-13-17-22)18-14-9-7-5-6-8-10-15-19-25(30)31-4/h11-14,16-18,23,26H,5-10,15,19-21H2,1-4H3/t23-,26-/m1/s1
InChIKeyMVUOEBIQBLUILE-ZEQKJWHPSA-N
XLogP6.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.70
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate?
The IUPAC name of methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate (CID 91277269) is methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate.
What is the SMILES notation for methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate?
The canonical SMILES for methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate is COC(=O)CCCCCCCCC=C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)CC(C)(C)C.
What is the InChIKey of methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate?
The InChIKey is MVUOEBIQBLUILE-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H41NO3S/c1-27(2,3)20-24(29)28-23(21-32-26(28)22-16-12-11-13-17-22)18-14-9-7-5-6-8-10-15-19-25(30)31-4/h11-14,16-18,23,26H,5-10,15,19-21H2,1-4H3/t23-,26-/m1/s1.
What are the key properties of methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate?
methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate has a molecular weight of 459.70 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate is sourced from PubChem (CID 91277269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).