benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate

C16H17N3O3S — CID 123299686

IUPACbenzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate
SMILESNc1ncc(CCC2C(=O)NC2C(=O)OCc2ccccc2)s1
InChIInChI=1S/C16H17N3O3S/c17-16-18-8-11(23-16)6-7-12-13(19-14(12)20)15(21)22-9-10-4-2-1-3-5-10/h1-5,8,12-13H,6-7,9H2,(H2,17,18)(H,19,20)
InChIKeyVSUZULBODGJMAV-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.52
Rot. Bonds6

About benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate

benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate (PubChem CID 123299686) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate
PubChem CID123299686
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namebenzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate
SMILESNc1ncc(CCC2C(=O)NC2C(=O)OCc2ccccc2)s1
InChIInChI=1S/C16H17N3O3S/c17-16-18-8-11(23-16)6-7-12-13(19-14(12)20)15(21)22-9-10-4-2-1-3-5-10/h1-5,8,12-13H,6-7,9H2,(H2,17,18)(H,19,20)
InChIKeyVSUZULBODGJMAV-UHFFFAOYSA-N
XLogP1.52
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate
CID 140683989
benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate
CID 20716006
benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate
CID 91299315
benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate
CID 20716034
3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxo-1-(1-phenylethylamino)azetidine-2-carboxylic acid
CID 123214201
(2S,3R)-1-(1-aminoethenyl)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 147889258
(2-phenyl-1,3-thiazol-5-yl)methyl cyclopentanecarboxylate
CID 78760120
dibenzyl 1,3,4-oxadiazolidine-2,5-dicarboxylate
CID 166712789
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid
CID 57269509
benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
CID 59668959
2-phenylethyl 2-amino-1,3-thiazole-5-carboxylate
CID 170550057

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate (CID 123299686) is benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate is Nc1ncc(CCC2C(=O)NC2C(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is VSUZULBODGJMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c17-16-18-8-11(23-16)6-7-12-13(19-14(12)20)15(21)22-9-10-4-2-1-3-5-10/h1-5,8,12-13H,6-7,9H2,(H2,17,18)(H,19,20).
What are the key properties of benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate?
benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 331.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 123299686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).