[2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate

C21H26N2O5S2 — CID 25185567

IUPAC[2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate
SMILESCCS(=O)(=O)c1nc(NC(=O)c2ccccc2OC(=O)CC2CCCCC2)sc1C
InChIInChI=1S/C21H26N2O5S2/c1-3-30(26,27)20-14(2)29-21(23-20)22-19(25)16-11-7-8-12-17(16)28-18(24)13-15-9-5-4-6-10-15/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3,(H,22,23,25)
InChIKeyBTGLVVQALSDYHK-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.37
Rot. Bonds7

About [2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate

[2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate (PubChem CID 25185567) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is [2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate.

Molecular Properties

Compound Name[2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate
PubChem CID25185567
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name[2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate
SMILESCCS(=O)(=O)c1nc(NC(=O)c2ccccc2OC(=O)CC2CCCCC2)sc1C
InChIInChI=1S/C21H26N2O5S2/c1-3-30(26,27)20-14(2)29-21(23-20)22-19(25)16-11-7-8-12-17(16)28-18(24)13-15-9-5-4-6-10-15/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3,(H,22,23,25)
InChIKeyBTGLVVQALSDYHK-UHFFFAOYSA-N
XLogP4.37
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.37
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-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate?
The IUPAC name of [2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate (CID 25185567) is [2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate.
What is the SMILES notation for [2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate?
The canonical SMILES for [2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate is CCS(=O)(=O)c1nc(NC(=O)c2ccccc2OC(=O)CC2CCCCC2)sc1C.
What is the InChIKey of [2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate?
The InChIKey is BTGLVVQALSDYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-3-30(26,27)20-14(2)29-21(23-20)22-19(25)16-11-7-8-12-17(16)28-18(24)13-15-9-5-4-6-10-15/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3,(H,22,23,25).
What are the key properties of [2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate?
[2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate has a molecular weight of 450.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate is sourced from PubChem (CID 25185567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).