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

C19H16N2O4S2 — CID 56969832

IUPAC[2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc(S(=O)Cc2ccccc2)s1
InChIInChI=1S/C19H16N2O4S2/c1-13(22)25-16-10-6-5-9-15(16)18(23)21-19-20-11-17(26-19)27(24)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,20,21,23)
InChIKeyIOWVBKBNNXTRKQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.63
Rot. Bonds6

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

[2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 56969832) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID56969832
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name[2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc(S(=O)Cc2ccccc2)s1
InChIInChI=1S/C19H16N2O4S2/c1-13(22)25-16-10-6-5-9-15(16)18(23)21-19-20-11-17(26-19)27(24)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,20,21,23)
InChIKeyIOWVBKBNNXTRKQ-UHFFFAOYSA-N
XLogP3.63
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.63
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-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 56969832) is [2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1ncc(S(=O)Cc2ccccc2)s1.
What is the InChIKey of [2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is IOWVBKBNNXTRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c1-13(22)25-16-10-6-5-9-15(16)18(23)21-19-20-11-17(26-19)27(24)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,20,21,23).
What are the key properties of [2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 400.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 56969832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).