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

C14H14N2O4S2 — CID 56968283

IUPAC[4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C(=O)Nc1nc(S(C)=O)cs1
InChIInChI=1S/C14H14N2O4S2/c1-8-4-5-11(20-9(2)17)10(6-8)13(18)16-14-15-12(7-21-14)22(3)19/h4-7H,1-3H3,(H,15,16,18)
InChIKeyVBYPGZBFESGFOB-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.37
Rot. Bonds4

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

[4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 56968283) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is [4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID56968283
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Name[4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C(=O)Nc1nc(S(C)=O)cs1
InChIInChI=1S/C14H14N2O4S2/c1-8-4-5-11(20-9(2)17)10(6-8)13(18)16-14-15-12(7-21-14)22(3)19/h4-7H,1-3H3,(H,15,16,18)
InChIKeyVBYPGZBFESGFOB-UHFFFAOYSA-N
XLogP2.37
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 56968283) is [4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C)cc1C(=O)Nc1nc(S(C)=O)cs1.
What is the InChIKey of [4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is VBYPGZBFESGFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-8-4-5-11(20-9(2)17)10(6-8)13(18)16-14-15-12(7-21-14)22(3)19/h4-7H,1-3H3,(H,15,16,18).
What are the key properties of [4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 338.41 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 56968283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).