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

C14H14N2O5S2 — CID 50905291

IUPAC[4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C(=O)Nc1nc(S(C)(=O)=O)cs1
InChIInChI=1S/C14H14N2O5S2/c1-8-4-5-11(21-9(2)17)10(6-8)13(18)16-14-15-12(7-22-14)23(3,19)20/h4-7H,1-3H3,(H,15,16,18)
InChIKeyFPPYEESUGADYRP-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.03
Rot. Bonds4

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

[4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 50905291) has the molecular formula C14H14N2O5S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID50905291
Molecular FormulaC14H14N2O5S2
Molecular Weight354.41 g/mol
Exact Mass354.03
IUPAC Name[4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C(=O)Nc1nc(S(C)(=O)=O)cs1
InChIInChI=1S/C14H14N2O5S2/c1-8-4-5-11(21-9(2)17)10(6-8)13(18)16-14-15-12(7-22-14)23(3,19)20/h4-7H,1-3H3,(H,15,16,18)
InChIKeyFPPYEESUGADYRP-UHFFFAOYSA-N
XLogP2.03
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.03
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 [4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 50905291) is [4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C)cc1C(=O)Nc1nc(S(C)(=O)=O)cs1.
What is the InChIKey of [4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is FPPYEESUGADYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S2/c1-8-4-5-11(21-9(2)17)10(6-8)13(18)16-14-15-12(7-22-14)23(3,19)20/h4-7H,1-3H3,(H,15,16,18).
What are the key properties of [4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 354.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 50905291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).