2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C17H16Cl3N3O3S2 — CID 67412306

IUPAC2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNc2cc(Cl)c(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H16Cl3N3O3S2/c18-11-5-9(6-12(19)15(11)20)21-7-10-1-2-14(24)23(10)3-4-27-17-22-13(8-28-17)16(25)26/h5-6,8,10,21H,1-4,7H2,(H,25,26)/t10-/m1/s1
InChIKeyPWZHNXCGNAHOQG-SNVBAGLBSA-N
MW480.83 g/mol
LogP5.00
Rot. Bonds8

About 2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67412306) has the molecular formula C17H16Cl3N3O3S2 and a molecular weight of 480.83 g/mol. Its IUPAC name is 2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67412306
Molecular FormulaC17H16Cl3N3O3S2
Molecular Weight480.83 g/mol
Exact Mass478.97
IUPAC Name2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNc2cc(Cl)c(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H16Cl3N3O3S2/c18-11-5-9(6-12(19)15(11)20)21-7-10-1-2-14(24)23(10)3-4-27-17-22-13(8-28-17)16(25)26/h5-6,8,10,21H,1-4,7H2,(H,25,26)/t10-/m1/s1
InChIKeyPWZHNXCGNAHOQG-SNVBAGLBSA-N
XLogP5.00
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.83
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid 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 2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67412306) is 2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNc2cc(Cl)c(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PWZHNXCGNAHOQG-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16Cl3N3O3S2/c18-11-5-9(6-12(19)15(11)20)21-7-10-1-2-14(24)23(10)3-4-27-17-22-13(8-28-17)16(25)26/h5-6,8,10,21H,1-4,7H2,(H,25,26)/t10-/m1/s1.
What are the key properties of 2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 480.83 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67412306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).