2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C12H11N2O4S- — CID 2049929

IUPAC2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCc1ccc(N[C@H]2SC(=O)N(CC(=O)[O-])C2=O)cc1
InChIInChI=1S/C12H12N2O4S/c1-7-2-4-8(5-3-7)13-10-11(17)14(6-9(15)16)12(18)19-10/h2-5,10,13H,6H2,1H3,(H,15,16)/p-1/t10-/m0/s1
InChIKeyADTBADZKVHGQJQ-JTQLQIEISA-M
MW279.30 g/mol
LogP0.18
Rot. Bonds4

About 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2049929) has the molecular formula C12H11N2O4S- and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2049929
Molecular FormulaC12H11N2O4S-
Molecular Weight279.30 g/mol
Exact Mass279.04
IUPAC Name2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCc1ccc(N[C@H]2SC(=O)N(CC(=O)[O-])C2=O)cc1
InChIInChI=1S/C12H12N2O4S/c1-7-2-4-8(5-3-7)13-10-11(17)14(6-9(15)16)12(18)19-10/h2-5,10,13H,6H2,1H3,(H,15,16)/p-1/t10-/m0/s1
InChIKeyADTBADZKVHGQJQ-JTQLQIEISA-M
XLogP0.18
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049927
ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7162198
2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 4891684
2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 42504065
2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2049934
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
5-(4-methylanilino)-3-[2-(3-methylanilino)ethyl]-1,3-thiazolidine-2,4-dione
CID 16643925
4-[[(5R)-3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 1380331
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
2-[[(5S)-3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 7162240
(5S)-5-(4-methoxyanilino)-3-propyl-1,3-thiazolidine-2,4-dione
CID 51566651
5-anilino-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 3107998

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2049929) is 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is Cc1ccc(N[C@H]2SC(=O)N(CC(=O)[O-])C2=O)cc1.
What is the InChIKey of 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ADTBADZKVHGQJQ-JTQLQIEISA-M. The full InChI is InChI=1S/C12H12N2O4S/c1-7-2-4-8(5-3-7)13-10-11(17)14(6-9(15)16)12(18)19-10/h2-5,10,13H,6H2,1H3,(H,15,16)/p-1/t10-/m0/s1.
What are the key properties of 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 279.30 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2049929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).