methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate

C14H14N2O3S2 — CID 5329711

IUPACmethyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate
SMILESCOC(=O)C(Sc1cnc(NC(C)=O)s1)c1ccccc1
InChIInChI=1S/C14H14N2O3S2/c1-9(17)16-14-15-8-11(21-14)20-12(13(18)19-2)10-6-4-3-5-7-10/h3-8,12H,1-2H3,(H,15,16,17)
InChIKeyRAWAUACDDZQGFW-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.11
Rot. Bonds5

About methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate

methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate (PubChem CID 5329711) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate
PubChem CID5329711
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Namemethyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate
SMILESCOC(=O)C(Sc1cnc(NC(C)=O)s1)c1ccccc1
InChIInChI=1S/C14H14N2O3S2/c1-9(17)16-14-15-8-11(21-14)20-12(13(18)19-2)10-6-4-3-5-7-10/h3-8,12H,1-2H3,(H,15,16,17)
InChIKeyRAWAUACDDZQGFW-UHFFFAOYSA-N
XLogP3.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate?
The IUPAC name of methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate (CID 5329711) is methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate?
The canonical SMILES for methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate is COC(=O)C(Sc1cnc(NC(C)=O)s1)c1ccccc1.
What is the InChIKey of methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate?
The InChIKey is RAWAUACDDZQGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-9(17)16-14-15-8-11(21-14)20-12(13(18)19-2)10-6-4-3-5-7-10/h3-8,12H,1-2H3,(H,15,16,17).
What are the key properties of methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate?
methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate has a molecular weight of 322.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-2-phenylacetate is sourced from PubChem (CID 5329711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).