[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

C16H16N2O4S2 — CID 56970035

IUPAC[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C2CC2)ccc1C(=O)Nc1ncc(S(C)=O)s1
InChIInChI=1S/C16H16N2O4S2/c1-9(19)22-13-7-11(10-3-4-10)5-6-12(13)15(20)18-16-17-8-14(23-16)24(2)21/h5-8,10H,3-4H2,1-2H3,(H,17,18,20)
InChIKeyZUSXEPZETZBWEY-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.94
Rot. Bonds5

About [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 56970035) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID56970035
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Name[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C2CC2)ccc1C(=O)Nc1ncc(S(C)=O)s1
InChIInChI=1S/C16H16N2O4S2/c1-9(19)22-13-7-11(10-3-4-10)5-6-12(13)15(20)18-16-17-8-14(23-16)24(2)21/h5-8,10H,3-4H2,1-2H3,(H,17,18,20)
InChIKeyZUSXEPZETZBWEY-UHFFFAOYSA-N
XLogP2.94
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.94
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 [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 56970035) is [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1cc(C2CC2)ccc1C(=O)Nc1ncc(S(C)=O)s1.
What is the InChIKey of [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is ZUSXEPZETZBWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-9(19)22-13-7-11(10-3-4-10)5-6-12(13)15(20)18-16-17-8-14(23-16)24(2)21/h5-8,10H,3-4H2,1-2H3,(H,17,18,20).
What are the key properties of [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 364.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 56970035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).