ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate

C13H17N3O4S — CID 71785335

IUPACethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2CN(C(C)=O)C2)n1
InChIInChI=1S/C13H17N3O4S/c1-3-20-11(18)4-10-7-21-13(14-10)15-12(19)9-5-16(6-9)8(2)17/h7,9H,3-6H2,1-2H3,(H,14,15,19)
InChIKeyKNGVLYYESIBMNA-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.67
Rot. Bonds5

About ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 71785335) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID71785335
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2CN(C(C)=O)C2)n1
InChIInChI=1S/C13H17N3O4S/c1-3-20-11(18)4-10-7-21-13(14-10)15-12(19)9-5-16(6-9)8(2)17/h7,9H,3-6H2,1-2H3,(H,14,15,19)
InChIKeyKNGVLYYESIBMNA-UHFFFAOYSA-N
XLogP0.67
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate (CID 71785335) is ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C2CN(C(C)=O)C2)n1.
What is the InChIKey of ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KNGVLYYESIBMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-20-11(18)4-10-7-21-13(14-10)15-12(19)9-5-16(6-9)8(2)17/h7,9H,3-6H2,1-2H3,(H,14,15,19).
What are the key properties of ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 311.36 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1-acetylazetidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 71785335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).