5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione

C14H16BrNO3S — CID 141462409

IUPAC5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCCCBr)cc2)S1
InChIInChI=1S/C14H16BrNO3S/c15-7-1-2-8-19-11-5-3-10(4-6-11)9-12-13(17)16-14(18)20-12/h3-6,12H,1-2,7-9H2,(H,16,17,18)
InChIKeyFJHNXWSGJHBDCW-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.13
Rot. Bonds7

About 5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 141462409) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID141462409
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCCCBr)cc2)S1
InChIInChI=1S/C14H16BrNO3S/c15-7-1-2-8-19-11-5-3-10(4-6-11)9-12-13(17)16-14(18)20-12/h3-6,12H,1-2,7-9H2,(H,16,17,18)
InChIKeyFJHNXWSGJHBDCW-UHFFFAOYSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[5-[3-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416604
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
5-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139710435
5-[[4-(cyclopentylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 12944221
5-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 11403417
5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 142851354
5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139691957
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
5-[[4-[4-[1H-indol-2-yl(methyl)amino]butoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141260481
5-[[4-[2-(3-methyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14546515

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 141462409) is 5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCCCCBr)cc2)S1.
What is the InChIKey of 5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FJHNXWSGJHBDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c15-7-1-2-8-19-11-5-3-10(4-6-11)9-12-13(17)16-14(18)20-12/h3-6,12H,1-2,7-9H2,(H,16,17,18).
What are the key properties of 5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 358.26 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 141462409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).