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

C17H24N2O3S2 — CID 508440

IUPACmethyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)N1C(=O)CSC1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H24N2O3S2/c1-18(2)13-7-5-12(6-8-13)16-19(15(20)11-24-16)14(9-10-23-4)17(21)22-3/h5-8,14,16H,9-11H2,1-4H3
InChIKeyPRCOCYPJYLAJGI-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.62
Rot. Bonds7

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

methyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate (PubChem CID 508440) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is methyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
PubChem CID508440
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Namemethyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)N1C(=O)CSC1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H24N2O3S2/c1-18(2)13-7-5-12(6-8-13)16-19(15(20)11-24-16)14(9-10-23-4)17(21)22-3/h5-8,14,16H,9-11H2,1-4H3
InChIKeyPRCOCYPJYLAJGI-UHFFFAOYSA-N
XLogP2.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate (CID 508440) is methyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)N1C(=O)CSC1c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate?
The InChIKey is PRCOCYPJYLAJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-18(2)13-7-5-12(6-8-13)16-19(15(20)11-24-16)14(9-10-23-4)17(21)22-3/h5-8,14,16H,9-11H2,1-4H3.
What are the key properties of methyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate?
methyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate has a molecular weight of 368.52 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate is sourced from PubChem (CID 508440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).