[2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

C14H14N2O5S2 — CID 50905063

IUPAC[2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCCS(=O)(=O)c1csc(NC(=O)c2ccccc2OC(C)=O)n1
InChIInChI=1S/C14H14N2O5S2/c1-3-23(19,20)12-8-22-14(15-12)16-13(18)10-6-4-5-7-11(10)21-9(2)17/h4-8H,3H2,1-2H3,(H,15,16,18)
InChIKeyRQZVZYQLGBBGFV-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.11
Rot. Bonds5

About [2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

[2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 50905063) has the molecular formula C14H14N2O5S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID50905063
Molecular FormulaC14H14N2O5S2
Molecular Weight354.41 g/mol
Exact Mass354.03
IUPAC Name[2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCCS(=O)(=O)c1csc(NC(=O)c2ccccc2OC(C)=O)n1
InChIInChI=1S/C14H14N2O5S2/c1-3-23(19,20)12-8-22-14(15-12)16-13(18)10-6-4-5-7-11(10)21-9(2)17/h4-8H,3H2,1-2H3,(H,15,16,18)
InChIKeyRQZVZYQLGBBGFV-UHFFFAOYSA-N
XLogP2.11
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 50905063) is [2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CCS(=O)(=O)c1csc(NC(=O)c2ccccc2OC(C)=O)n1.
What is the InChIKey of [2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is RQZVZYQLGBBGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S2/c1-3-23(19,20)12-8-22-14(15-12)16-13(18)10-6-4-5-7-11(10)21-9(2)17/h4-8H,3H2,1-2H3,(H,15,16,18).
What are the key properties of [2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 354.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 50905063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).