6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide

C21H23BrN2O4S — CID 91900719

IUPAC6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide
SMILESO=C(CCCCCOc1ccccc1N1C(=O)CSC1c1cccc(Br)c1)NO
InChIInChI=1S/C21H23BrN2O4S/c22-16-8-6-7-15(13-16)21-24(20(26)14-29-21)17-9-3-4-10-18(17)28-12-5-1-2-11-19(25)23-27/h3-4,6-10,13,21,27H,1-2,5,11-12,14H2,(H,23,25)
InChIKeyXRAVVAITOQNASO-UHFFFAOYSA-N
MW479.40 g/mol
LogP4.67
Rot. Bonds9

About 6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide

6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide (PubChem CID 91900719) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is 6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide
PubChem CID91900719
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC Name6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide
SMILESO=C(CCCCCOc1ccccc1N1C(=O)CSC1c1cccc(Br)c1)NO
InChIInChI=1S/C21H23BrN2O4S/c22-16-8-6-7-15(13-16)21-24(20(26)14-29-21)17-9-3-4-10-18(17)28-12-5-1-2-11-19(25)23-27/h3-4,6-10,13,21,27H,1-2,5,11-12,14H2,(H,23,25)
InChIKeyXRAVVAITOQNASO-UHFFFAOYSA-N
XLogP4.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide?
The IUPAC name of 6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide (CID 91900719) is 6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide?
The canonical SMILES for 6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide is O=C(CCCCCOc1ccccc1N1C(=O)CSC1c1cccc(Br)c1)NO.
What is the InChIKey of 6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide?
The InChIKey is XRAVVAITOQNASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c22-16-8-6-7-15(13-16)21-24(20(26)14-29-21)17-9-3-4-10-18(17)28-12-5-1-2-11-19(25)23-27/h3-4,6-10,13,21,27H,1-2,5,11-12,14H2,(H,23,25).
What are the key properties of 6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide?
6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide has a molecular weight of 479.40 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-hydroxyhexanamide is sourced from PubChem (CID 91900719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).