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

C13H12N2O5S2 — CID 50908295

IUPAC[2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1nc(S(C)(=O)=O)cs1
InChIInChI=1S/C13H12N2O5S2/c1-8(16)20-10-6-4-3-5-9(10)12(17)15-13-14-11(7-21-13)22(2,18)19/h3-7H,1-2H3,(H,14,15,17)
InChIKeyHNKCZFGDOZRDFS-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.72
Rot. Bonds4

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

[2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 50908295) has the molecular formula C13H12N2O5S2 and a molecular weight of 340.38 g/mol. Its IUPAC name is [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID50908295
Molecular FormulaC13H12N2O5S2
Molecular Weight340.38 g/mol
Exact Mass340.02
IUPAC Name[2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1nc(S(C)(=O)=O)cs1
InChIInChI=1S/C13H12N2O5S2/c1-8(16)20-10-6-4-3-5-9(10)12(17)15-13-14-11(7-21-13)22(2,18)19/h3-7H,1-2H3,(H,14,15,17)
InChIKeyHNKCZFGDOZRDFS-UHFFFAOYSA-N
XLogP1.72
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.72
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-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 50908295) is [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1nc(S(C)(=O)=O)cs1.
What is the InChIKey of [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is HNKCZFGDOZRDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S2/c1-8(16)20-10-6-4-3-5-9(10)12(17)15-13-14-11(7-21-13)22(2,18)19/h3-7H,1-2H3,(H,14,15,17).
What are the key properties of [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 340.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 50908295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).