methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate

C18H26N2O3S — CID 508441

IUPACmethyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate
SMILESCC[C@H](C)C(C(=O)OC)N1C(=O)CSC1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H26N2O3S/c1-6-12(2)16(18(22)23-5)20-15(21)11-24-17(20)13-7-9-14(10-8-13)19(3)4/h7-10,12,16-17H,6,11H2,1-5H3/t12-,16?,17?/m0/s1
InChIKeyFOPDRNIMLFSOGB-CDEQTRAXSA-N
MW350.48 g/mol
LogP2.91
Rot. Bonds6

About methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate

methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate (PubChem CID 508441) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate
PubChem CID508441
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Namemethyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate
SMILESCC[C@H](C)C(C(=O)OC)N1C(=O)CSC1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H26N2O3S/c1-6-12(2)16(18(22)23-5)20-15(21)11-24-17(20)13-7-9-14(10-8-13)19(3)4/h7-10,12,16-17H,6,11H2,1-5H3/t12-,16?,17?/m0/s1
InChIKeyFOPDRNIMLFSOGB-CDEQTRAXSA-N
XLogP2.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate?
The IUPAC name of methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate (CID 508441) is methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate is CC[C@H](C)C(C(=O)OC)N1C(=O)CSC1c1ccc(N(C)C)cc1.
What is the InChIKey of methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate?
The InChIKey is FOPDRNIMLFSOGB-CDEQTRAXSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-6-12(2)16(18(22)23-5)20-15(21)11-24-17(20)13-7-9-14(10-8-13)19(3)4/h7-10,12,16-17H,6,11H2,1-5H3/t12-,16?,17?/m0/s1.
What are the key properties of methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate?
methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate has a molecular weight of 350.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-3-methylpentanoate is sourced from PubChem (CID 508441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).