[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate

C17H18N2O7S2 — CID 25185848

IUPAC[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate
SMILESCC(=O)OCCCC(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C17H18N2O7S2/c1-11(20)25-9-5-8-14(21)26-13-7-4-3-6-12(13)16(22)19-17-18-10-15(27-17)28(2,23)24/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,19,22)
InChIKeyQEOXVPUYQDPYOC-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.05
Rot. Bonds8

About [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate

[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate (PubChem CID 25185848) has the molecular formula C17H18N2O7S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate.

Molecular Properties

Compound Name[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate
PubChem CID25185848
Molecular FormulaC17H18N2O7S2
Molecular Weight426.47 g/mol
Exact Mass426.06
IUPAC Name[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate
SMILESCC(=O)OCCCC(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C17H18N2O7S2/c1-11(20)25-9-5-8-14(21)26-13-7-4-3-6-12(13)16(22)19-17-18-10-15(27-17)28(2,23)24/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,19,22)
InChIKeyQEOXVPUYQDPYOC-UHFFFAOYSA-N
XLogP2.05
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate?
The IUPAC name of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate (CID 25185848) is [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate.
What is the SMILES notation for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate?
The canonical SMILES for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate is CC(=O)OCCCC(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1.
What is the InChIKey of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate?
The InChIKey is QEOXVPUYQDPYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S2/c1-11(20)25-9-5-8-14(21)26-13-7-4-3-6-12(13)16(22)19-17-18-10-15(27-17)28(2,23)24/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,19,22).
What are the key properties of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate?
[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate has a molecular weight of 426.47 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 4-acetyloxybutanoate is sourced from PubChem (CID 25185848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).