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

C21H20N2O5S2 — CID 25186116

IUPAC[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methyl-3-phenylpropanoate
SMILESCC(Cc1ccccc1)C(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C21H20N2O5S2/c1-14(12-15-8-4-3-5-9-15)20(25)28-17-11-7-6-10-16(17)19(24)23-21-22-13-18(29-21)30(2,26)27/h3-11,13-14H,12H2,1-2H3,(H,22,23,24)
InChIKeyBDFIFIHLUQZBBB-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.58
Rot. Bonds7

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

[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methyl-3-phenylpropanoate (PubChem CID 25186116) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methyl-3-phenylpropanoate
PubChem CID25186116
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methyl-3-phenylpropanoate
SMILESCC(Cc1ccccc1)C(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C21H20N2O5S2/c1-14(12-15-8-4-3-5-9-15)20(25)28-17-11-7-6-10-16(17)19(24)23-21-22-13-18(29-21)30(2,26)27/h3-11,13-14H,12H2,1-2H3,(H,22,23,24)
InChIKeyBDFIFIHLUQZBBB-UHFFFAOYSA-N
XLogP3.58
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.58
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] 2-methyl-3-phenylpropanoate?
The IUPAC name of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methyl-3-phenylpropanoate (CID 25186116) is [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methyl-3-phenylpropanoate.
What is the SMILES notation for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methyl-3-phenylpropanoate?
The canonical SMILES for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methyl-3-phenylpropanoate is CC(Cc1ccccc1)C(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1.
What is the InChIKey of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methyl-3-phenylpropanoate?
The InChIKey is BDFIFIHLUQZBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-14(12-15-8-4-3-5-9-15)20(25)28-17-11-7-6-10-16(17)19(24)23-21-22-13-18(29-21)30(2,26)27/h3-11,13-14H,12H2,1-2H3,(H,22,23,24).
What are the key properties of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methyl-3-phenylpropanoate?
[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methyl-3-phenylpropanoate has a molecular weight of 444.53 g/mol, XLogP of 3.58, 7 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] 2-methyl-3-phenylpropanoate is sourced from PubChem (CID 25186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).