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

C18H14N2O4S2 — CID 56969829

IUPAC[2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc(S(=O)c2ccccc2)s1
InChIInChI=1S/C18H14N2O4S2/c1-12(21)24-15-10-6-5-9-14(15)17(22)20-18-19-11-16(25-18)26(23)13-7-3-2-4-8-13/h2-11H,1H3,(H,19,20,22)
InChIKeyOEOPYRLULXXGCE-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.49
Rot. Bonds5

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

[2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (PubChem CID 56969829) has the molecular formula C18H14N2O4S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
PubChem CID56969829
Molecular FormulaC18H14N2O4S2
Molecular Weight386.45 g/mol
Exact Mass386.04
IUPAC Name[2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc(S(=O)c2ccccc2)s1
InChIInChI=1S/C18H14N2O4S2/c1-12(21)24-15-10-6-5-9-14(15)17(22)20-18-19-11-16(25-18)26(23)13-7-3-2-4-8-13/h2-11H,1H3,(H,19,20,22)
InChIKeyOEOPYRLULXXGCE-UHFFFAOYSA-N
XLogP3.49
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.49
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 [2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (CID 56969829) is [2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1ncc(S(=O)c2ccccc2)s1.
What is the InChIKey of [2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is OEOPYRLULXXGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S2/c1-12(21)24-15-10-6-5-9-14(15)17(22)20-18-19-11-16(25-18)26(23)13-7-3-2-4-8-13/h2-11H,1H3,(H,19,20,22).
What are the key properties of [2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
[2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 386.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(benzenesulfinyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 56969829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).