2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol

C26H28FNO3S2 — CID 143299096

IUPAC2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol
SMILESCOc1ccc(C2C(CCCC(O)c3ccc(F)cc3)SC(S)N2c2ccccc2)c(O)c1
InChIInChI=1S/C26H28FNO3S2/c1-31-20-14-15-21(23(30)16-20)25-24(33-26(32)28(25)19-6-3-2-4-7-19)9-5-8-22(29)17-10-12-18(27)13-11-17/h2-4,6-7,10-16,22,24-26,29-30,32H,5,8-9H2,1H3
InChIKeyBBOGXSWUXHSLEP-UHFFFAOYSA-N
MW485.65 g/mol
LogP6.32
Rot. Bonds8

About 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol

2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol (PubChem CID 143299096) has the molecular formula C26H28FNO3S2 and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol
PubChem CID143299096
Molecular FormulaC26H28FNO3S2
Molecular Weight485.65 g/mol
Exact Mass485.15
IUPAC Name2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol
SMILESCOc1ccc(C2C(CCCC(O)c3ccc(F)cc3)SC(S)N2c2ccccc2)c(O)c1
InChIInChI=1S/C26H28FNO3S2/c1-31-20-14-15-21(23(30)16-20)25-24(33-26(32)28(25)19-6-3-2-4-7-19)9-5-8-22(29)17-10-12-18(27)13-11-17/h2-4,6-7,10-16,22,24-26,29-30,32H,5,8-9H2,1H3
InChIKeyBBOGXSWUXHSLEP-UHFFFAOYSA-N
XLogP6.32
TPSA52.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol?
The IUPAC name of 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol (CID 143299096) is 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol.
What is the SMILES notation for 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol?
The canonical SMILES for 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol is COc1ccc(C2C(CCCC(O)c3ccc(F)cc3)SC(S)N2c2ccccc2)c(O)c1.
What is the InChIKey of 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol?
The InChIKey is BBOGXSWUXHSLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3S2/c1-31-20-14-15-21(23(30)16-20)25-24(33-26(32)28(25)19-6-3-2-4-7-19)9-5-8-22(29)17-10-12-18(27)13-11-17/h2-4,6-7,10-16,22,24-26,29-30,32H,5,8-9H2,1H3.
What are the key properties of 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol?
2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol has a molecular weight of 485.65 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol is sourced from PubChem (CID 143299096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).