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

C18H20N2O4S2 — CID 56969827

IUPAC[2-[(5-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc(S(=O)C2CCCCC2)s1
InChIInChI=1S/C18H20N2O4S2/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/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,19,20,22)
InChIKeyNBVYXQWQYSFDTC-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.76
Rot. Bonds5

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

[2-[(5-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 56969827) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is [2-[(5-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(5-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID56969827
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name[2-[(5-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc(S(=O)C2CCCCC2)s1
InChIInChI=1S/C18H20N2O4S2/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/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,19,20,22)
InChIKeyNBVYXQWQYSFDTC-UHFFFAOYSA-N
XLogP3.76
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.76
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-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(5-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 56969827) is [2-[(5-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(5-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(5-cyclohexylsulfinyl-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-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is NBVYXQWQYSFDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/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/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,19,20,22).
What are the key properties of [2-[(5-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[2-[(5-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 392.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-cyclohexylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 56969827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).