(5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one

C30H40N4O2S2 — CID 159517096

IUPAC(5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one
SMILESCC(C)(C)/N=C1\NC(=O)[C@@](C)(Cc2ccccc2)S1.CC(C)(C)/N=C1\NC(=O)[C@](C)(Cc2ccccc2)S1
InChIInChI=1S/2C15H20N2OS/c2*1-14(2,3)17-13-16-12(18)15(4,19-13)10-11-8-6-5-7-9-11/h2*5-9H,10H2,1-4H3,(H,16,17,18)/t2*15-/m10/s1
InChIKeyMBILDGNDHYJTOH-ZWZQDMJTSA-N
MW552.81 g/mol
LogP6.01
Rot. Bonds4

About (5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one

(5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one (PubChem CID 159517096) has the molecular formula C30H40N4O2S2 and a molecular weight of 552.81 g/mol. Its IUPAC name is (5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one
PubChem CID159517096
Molecular FormulaC30H40N4O2S2
Molecular Weight552.81 g/mol
Exact Mass552.26
IUPAC Name(5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one
SMILESCC(C)(C)/N=C1\NC(=O)[C@@](C)(Cc2ccccc2)S1.CC(C)(C)/N=C1\NC(=O)[C@](C)(Cc2ccccc2)S1
InChIInChI=1S/2C15H20N2OS/c2*1-14(2,3)17-13-16-12(18)15(4,19-13)10-11-8-6-5-7-9-11/h2*5-9H,10H2,1-4H3,(H,16,17,18)/t2*15-/m10/s1
InChIKeyMBILDGNDHYJTOH-ZWZQDMJTSA-N
XLogP6.01
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one (CID 159517096) is (5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one is CC(C)(C)/N=C1\NC(=O)[C@@](C)(Cc2ccccc2)S1.CC(C)(C)/N=C1\NC(=O)[C@](C)(Cc2ccccc2)S1.
What is the InChIKey of (5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is MBILDGNDHYJTOH-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C15H20N2OS/c2*1-14(2,3)17-13-16-12(18)15(4,19-13)10-11-8-6-5-7-9-11/h2*5-9H,10H2,1-4H3,(H,16,17,18)/t2*15-/m10/s1.
What are the key properties of (5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one?
(5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 552.81 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one;(5S)-5-benzyl-2-tert-butylimino-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 159517096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).