ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate

C14H14N2O3S2 — CID 155514773

IUPACethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate
SMILESCCOC(=O)c1ccccc1SCC(=O)Nc1nccs1
InChIInChI=1S/C14H14N2O3S2/c1-2-19-13(18)10-5-3-4-6-11(10)21-9-12(17)16-14-15-7-8-20-14/h3-8H,2,9H2,1H3,(H,15,16,17)
InChIKeyXCVSABNHLJEWNS-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.05
Rot. Bonds6

About ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate

ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 155514773) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID155514773
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Nameethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate
SMILESCCOC(=O)c1ccccc1SCC(=O)Nc1nccs1
InChIInChI=1S/C14H14N2O3S2/c1-2-19-13(18)10-5-3-4-6-11(10)21-9-12(17)16-14-15-7-8-20-14/h3-8H,2,9H2,1H3,(H,15,16,17)
InChIKeyXCVSABNHLJEWNS-UHFFFAOYSA-N
XLogP3.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate (CID 155514773) is ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate is CCOC(=O)c1ccccc1SCC(=O)Nc1nccs1.
What is the InChIKey of ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is XCVSABNHLJEWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-2-19-13(18)10-5-3-4-6-11(10)21-9-12(17)16-14-15-7-8-20-14/h3-8H,2,9H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate?
ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 322.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 155514773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).