[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate

C18H20N2O5S2 — CID 25185568

IUPAC[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate
SMILESCS(=O)(=O)c1cnc(NC(=O)c2ccccc2OC(=O)C2CCCCC2)s1
InChIInChI=1S/C18H20N2O5S2/c1-27(23,24)15-11-19-18(26-15)20-16(21)13-9-5-6-10-14(13)25-17(22)12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,19,20,21)
InChIKeyPEIKIIXBDIYMAL-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.28
Rot. Bonds5

About [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate

[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate (PubChem CID 25185568) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate
PubChem CID25185568
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate
SMILESCS(=O)(=O)c1cnc(NC(=O)c2ccccc2OC(=O)C2CCCCC2)s1
InChIInChI=1S/C18H20N2O5S2/c1-27(23,24)15-11-19-18(26-15)20-16(21)13-9-5-6-10-14(13)25-17(22)12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,19,20,21)
InChIKeyPEIKIIXBDIYMAL-UHFFFAOYSA-N
XLogP3.28
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate (CID 25185568) is [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate is CS(=O)(=O)c1cnc(NC(=O)c2ccccc2OC(=O)C2CCCCC2)s1.
What is the InChIKey of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate?
The InChIKey is PEIKIIXBDIYMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-27(23,24)15-11-19-18(26-15)20-16(21)13-9-5-6-10-14(13)25-17(22)12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,19,20,21).
What are the key properties of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate?
[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 25185568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).