iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate

C10H9F2IN2O3S — CID 163723702

IUPACiodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESC[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)OI)n1
InChIInChI=1S/C10H9F2IN2O3S/c1-5-2-10(11,12)4-15(5)8(16)6-3-19-7(14-6)9(17)18-13/h3,5H,2,4H2,1H3/t5-/m0/s1
InChIKeyKTULGEOYSWSPLC-YFKPBYRVSA-N
MW402.16 g/mol
LogP2.52
Rot. Bonds2

About iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate

iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (PubChem CID 163723702) has the molecular formula C10H9F2IN2O3S and a molecular weight of 402.16 g/mol. Its IUPAC name is iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameiodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
PubChem CID163723702
Molecular FormulaC10H9F2IN2O3S
Molecular Weight402.16 g/mol
Exact Mass401.93
IUPAC Nameiodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESC[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)OI)n1
InChIInChI=1S/C10H9F2IN2O3S/c1-5-2-10(11,12)4-15(5)8(16)6-3-19-7(14-6)9(17)18-13/h3,5H,2,4H2,1H3/t5-/m0/s1
InChIKeyKTULGEOYSWSPLC-YFKPBYRVSA-N
XLogP2.52
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.16
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate 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 iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (CID 163723702) is iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is C[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)OI)n1.
What is the InChIKey of iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The InChIKey is KTULGEOYSWSPLC-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H9F2IN2O3S/c1-5-2-10(11,12)4-15(5)8(16)6-3-19-7(14-6)9(17)18-13/h3,5H,2,4H2,1H3/t5-/m0/s1.
What are the key properties of iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate has a molecular weight of 402.16 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 163723702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).