(5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione

C13H16N2O3S — CID 51566651

IUPAC(5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S[C@H](Nc2ccc(OC)cc2)C1=O
InChIInChI=1S/C13H16N2O3S/c1-3-8-15-12(16)11(19-13(15)17)14-9-4-6-10(18-2)7-5-9/h4-7,11,14H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyUBFPLCLLFRACBB-NSHDSACASA-N
MW280.35 g/mol
LogP2.54
Rot. Bonds5

About (5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione

(5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 51566651) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is (5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID51566651
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name(5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S[C@H](Nc2ccc(OC)cc2)C1=O
InChIInChI=1S/C13H16N2O3S/c1-3-8-15-12(16)11(19-13(15)17)14-9-4-6-10(18-2)7-5-9/h4-7,11,14H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyUBFPLCLLFRACBB-NSHDSACASA-N
XLogP2.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-(2-bromoethyl)-5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione
CID 42416035
methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6484317
5-anilino-3-(2-anilinoethyl)-1,3-thiazolidine-2,4-dione
CID 16643928
(5R)-3-butyl-5-(3-methylanilino)-1,3-thiazolidine-2,4-dione
CID 7195463
ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7162198
5-(4-methylanilino)-3-[2-(3-methylanilino)ethyl]-1,3-thiazolidine-2,4-dione
CID 16643925
(5S)-5-(4-bromoanilino)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 41024005
5-(4-methoxyanilino)-1,3-thiazolidine-2,4-dione
CID 2863954
2-[(5R)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049927
3-ethyl-5-(2-methoxyanilino)-1,3-thiazolidine-2,4-dione
CID 16643932
4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 7162225
2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 42504065

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione (CID 51566651) is (5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S[C@H](Nc2ccc(OC)cc2)C1=O.
What is the InChIKey of (5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is UBFPLCLLFRACBB-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-8-15-12(16)11(19-13(15)17)14-9-4-6-10(18-2)7-5-9/h4-7,11,14H,3,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione?
(5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 280.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 51566651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).