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

C13H12N2O3S — CID 888798

IUPAC[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2nccs2)c1
InChIInChI=1S/C13H12N2O3S/c1-9-3-2-4-10(7-9)12(17)18-8-11(16)15-13-14-5-6-19-13/h2-7H,8H2,1H3,(H,14,15,16)
InChIKeySSBKJTXVPIMSIP-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.25
Rot. Bonds4

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

[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate (PubChem CID 888798) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate
PubChem CID888798
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2nccs2)c1
InChIInChI=1S/C13H12N2O3S/c1-9-3-2-4-10(7-9)12(17)18-8-11(16)15-13-14-5-6-19-13/h2-7H,8H2,1H3,(H,14,15,16)
InChIKeySSBKJTXVPIMSIP-UHFFFAOYSA-N
XLogP2.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate?
The IUPAC name of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate (CID 888798) is [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate?
The canonical SMILES for [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2nccs2)c1.
What is the InChIKey of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate?
The InChIKey is SSBKJTXVPIMSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-9-3-2-4-10(7-9)12(17)18-8-11(16)15-13-14-5-6-19-13/h2-7H,8H2,1H3,(H,14,15,16).
What are the key properties of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate?
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate has a molecular weight of 276.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-methylbenzoate is sourced from PubChem (CID 888798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).