tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate

C11H16N2O3S2 — CID 5329661

IUPACtert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate
SMILESCC(=O)Nc1ncc(SCC(=O)OC(C)(C)C)s1
InChIInChI=1S/C11H16N2O3S2/c1-7(14)13-10-12-5-9(18-10)17-6-8(15)16-11(2,3)4/h5H,6H2,1-4H3,(H,12,13,14)
InChIKeyHOEMOEJHHVVLJW-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate

tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate (PubChem CID 5329661) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate
PubChem CID5329661
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Nametert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate
SMILESCC(=O)Nc1ncc(SCC(=O)OC(C)(C)C)s1
InChIInChI=1S/C11H16N2O3S2/c1-7(14)13-10-12-5-9(18-10)17-6-8(15)16-11(2,3)4/h5H,6H2,1-4H3,(H,12,13,14)
InChIKeyHOEMOEJHHVVLJW-UHFFFAOYSA-N
XLogP2.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate (CID 5329661) is tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate is CC(=O)Nc1ncc(SCC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate?
The InChIKey is HOEMOEJHHVVLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-7(14)13-10-12-5-9(18-10)17-6-8(15)16-11(2,3)4/h5H,6H2,1-4H3,(H,12,13,14).
What are the key properties of tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate?
tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate has a molecular weight of 288.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate is sourced from PubChem (CID 5329661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).