[2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate

C17H20N2O5S2 — CID 57329900

IUPAC[2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccccc1C(=O)Nc1nc(S(C)(=O)=O)cs1
InChIInChI=1S/C17H20N2O5S2/c1-3-4-5-10-15(20)24-13-9-7-6-8-12(13)16(21)19-17-18-14(11-25-17)26(2,22)23/h6-9,11H,3-5,10H2,1-2H3,(H,18,19,21)
InChIKeyOVTABJUKWLHZGR-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.28
Rot. Bonds8

About [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate

[2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate (PubChem CID 57329900) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate.

Molecular Properties

Compound Name[2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate
PubChem CID57329900
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name[2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccccc1C(=O)Nc1nc(S(C)(=O)=O)cs1
InChIInChI=1S/C17H20N2O5S2/c1-3-4-5-10-15(20)24-13-9-7-6-8-12(13)16(21)19-17-18-14(11-25-17)26(2,22)23/h6-9,11H,3-5,10H2,1-2H3,(H,18,19,21)
InChIKeyOVTABJUKWLHZGR-UHFFFAOYSA-N
XLogP3.28
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate?
The IUPAC name of [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate (CID 57329900) is [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate.
What is the SMILES notation for [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate?
The canonical SMILES for [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate is CCCCCC(=O)Oc1ccccc1C(=O)Nc1nc(S(C)(=O)=O)cs1.
What is the InChIKey of [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate?
The InChIKey is OVTABJUKWLHZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-3-4-5-10-15(20)24-13-9-7-6-8-12(13)16(21)19-17-18-14(11-25-17)26(2,22)23/h6-9,11H,3-5,10H2,1-2H3,(H,18,19,21).
What are the key properties of [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate?
[2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate has a molecular weight of 396.49 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] hexanoate is sourced from PubChem (CID 57329900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).