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

C19H16N2O5S2 — CID 50905065

IUPAC[2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1nc(S(=O)(=O)Cc2ccccc2)cs1
InChIInChI=1S/C19H16N2O5S2/c1-13(22)26-16-10-6-5-9-15(16)18(23)21-19-20-17(11-27-19)28(24,25)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,20,21,23)
InChIKeyPGSWSEMSFBAYPQ-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.29
Rot. Bonds6

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

[2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 50905065) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is [2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID50905065
Molecular FormulaC19H16N2O5S2
Molecular Weight416.48 g/mol
Exact Mass416.05
IUPAC Name[2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1nc(S(=O)(=O)Cc2ccccc2)cs1
InChIInChI=1S/C19H16N2O5S2/c1-13(22)26-16-10-6-5-9-15(16)18(23)21-19-20-17(11-27-19)28(24,25)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,20,21,23)
InChIKeyPGSWSEMSFBAYPQ-UHFFFAOYSA-N
XLogP3.29
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.29
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-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 50905065) is [2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1nc(S(=O)(=O)Cc2ccccc2)cs1.
What is the InChIKey of [2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is PGSWSEMSFBAYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S2/c1-13(22)26-16-10-6-5-9-15(16)18(23)21-19-20-17(11-27-19)28(24,25)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,20,21,23).
What are the key properties of [2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 416.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 50905065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).