(5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione

C13H16N2O2S — CID 7085157

IUPAC(5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione
SMILESCc1cc(N[C@H]2SC(=O)NC2=O)ccc1C(C)C
InChIInChI=1S/C13H16N2O2S/c1-7(2)10-5-4-9(6-8(10)3)14-12-11(16)15-13(17)18-12/h4-7,12,14H,1-3H3,(H,15,16,17)/t12-/m0/s1
InChIKeyTYLFKADMZCXUBX-LBPRGKRZSA-N
MW264.35 g/mol
LogP2.84
Rot. Bonds3

About (5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione

(5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione (PubChem CID 7085157) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is (5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione
PubChem CID7085157
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name(5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione
SMILESCc1cc(N[C@H]2SC(=O)NC2=O)ccc1C(C)C
InChIInChI=1S/C13H16N2O2S/c1-7(2)10-5-4-9(6-8(10)3)14-12-11(16)15-13(17)18-12/h4-7,12,14H,1-3H3,(H,15,16,17)/t12-/m0/s1
InChIKeyTYLFKADMZCXUBX-LBPRGKRZSA-N
XLogP2.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione (CID 7085157) is (5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione is Cc1cc(N[C@H]2SC(=O)NC2=O)ccc1C(C)C.
What is the InChIKey of (5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione?
The InChIKey is TYLFKADMZCXUBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-7(2)10-5-4-9(6-8(10)3)14-12-11(16)15-13(17)18-12/h4-7,12,14H,1-3H3,(H,15,16,17)/t12-/m0/s1.
What are the key properties of (5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione?
(5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione has a molecular weight of 264.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-methyl-4-propan-2-ylanilino)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 7085157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).