diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate

C13H17BrN2O5S — CID 54349115

IUPACdiethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1cnc(Br)s1)C(=O)OCC
InChIInChI=1S/C13H17BrN2O5S/c1-3-20-10(17)6-5-8(12(19)21-4-2)16-11(18)9-7-15-13(14)22-9/h7-8H,3-6H2,1-2H3,(H,16,18)/t8-/m0/s1
InChIKeyUEKYSQWKKSMCQU-QMMMGPOBSA-N
MW393.26 g/mol
LogP1.91
Rot. Bonds8

About diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate

diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate (PubChem CID 54349115) has the molecular formula C13H17BrN2O5S and a molecular weight of 393.26 g/mol. Its IUPAC name is diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate
PubChem CID54349115
Molecular FormulaC13H17BrN2O5S
Molecular Weight393.26 g/mol
Exact Mass392.00
IUPAC Namediethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1cnc(Br)s1)C(=O)OCC
InChIInChI=1S/C13H17BrN2O5S/c1-3-20-10(17)6-5-8(12(19)21-4-2)16-11(18)9-7-15-13(14)22-9/h7-8H,3-6H2,1-2H3,(H,16,18)/t8-/m0/s1
InChIKeyUEKYSQWKKSMCQU-QMMMGPOBSA-N
XLogP1.91
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate 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 diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate (CID 54349115) is diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1cnc(Br)s1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate?
The InChIKey is UEKYSQWKKSMCQU-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17BrN2O5S/c1-3-20-10(17)6-5-8(12(19)21-4-2)16-11(18)9-7-15-13(14)22-9/h7-8H,3-6H2,1-2H3,(H,16,18)/t8-/m0/s1.
What are the key properties of diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate?
diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate has a molecular weight of 393.26 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(2-bromo-1,3-thiazole-5-carbonyl)amino]pentanedioate is sourced from PubChem (CID 54349115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).