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

C16H18N2O5S2 — CID 25185571

IUPAC[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C16H18N2O5S2/c1-10(2)8-13(19)23-12-7-5-4-6-11(12)15(20)18-16-17-9-14(24-16)25(3,21)22/h4-7,9-10H,8H2,1-3H3,(H,17,18,20)
InChIKeyWMMVFUFDRWITEH-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.75
Rot. Bonds6

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

[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-methylbutanoate (PubChem CID 25185571) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-methylbutanoate
PubChem CID25185571
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Name[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C16H18N2O5S2/c1-10(2)8-13(19)23-12-7-5-4-6-11(12)15(20)18-16-17-9-14(24-16)25(3,21)22/h4-7,9-10H,8H2,1-3H3,(H,17,18,20)
InChIKeyWMMVFUFDRWITEH-UHFFFAOYSA-N
XLogP2.75
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.75
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] 3-methylbutanoate?
The IUPAC name of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-methylbutanoate (CID 25185571) is [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-methylbutanoate.
What is the SMILES notation for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-methylbutanoate?
The canonical SMILES for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-methylbutanoate is CC(C)CC(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1.
What is the InChIKey of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-methylbutanoate?
The InChIKey is WMMVFUFDRWITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-10(2)8-13(19)23-12-7-5-4-6-11(12)15(20)18-16-17-9-14(24-16)25(3,21)22/h4-7,9-10H,8H2,1-3H3,(H,17,18,20).
What are the key properties of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-methylbutanoate?
[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 3-methylbutanoate has a molecular weight of 382.46 g/mol, XLogP of 2.75, 6 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] 3-methylbutanoate is sourced from PubChem (CID 25185571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).