(5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18FNO3S2 — CID 126148721

IUPAC(5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1[C@H](Cc2ccc(OCc3cccc(F)c3)cc2)SC(=S)N1Cc1ccco1
InChIInChI=1S/C22H18FNO3S2/c23-17-4-1-3-16(11-17)14-27-18-8-6-15(7-9-18)12-20-21(25)24(22(28)29-20)13-19-5-2-10-26-19/h1-11,20H,12-14H2/t20-/m0/s1
InChIKeyDCIGJNDZWNGYPB-FQEVSTJZSA-N
MW427.52 g/mol
LogP4.97
Rot. Bonds7

About (5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126148721) has the molecular formula C22H18FNO3S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is (5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126148721
Molecular FormulaC22H18FNO3S2
Molecular Weight427.52 g/mol
Exact Mass427.07
IUPAC Name(5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1[C@H](Cc2ccc(OCc3cccc(F)c3)cc2)SC(=S)N1Cc1ccco1
InChIInChI=1S/C22H18FNO3S2/c23-17-4-1-3-16(11-17)14-27-18-8-6-15(7-9-18)12-20-21(25)24(22(28)29-20)13-19-5-2-10-26-19/h1-11,20H,12-14H2/t20-/m0/s1
InChIKeyDCIGJNDZWNGYPB-FQEVSTJZSA-N
XLogP4.97
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150504
(5R)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150508
(5R)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150202
(5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126149664
(5R)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126153870
(5S)-3-[(4-methoxyphenyl)methyl]-5-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126153607
(5R)-5-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126152090
(5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153429
(5S)-5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126150028
(5R)-3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126148726
(2Z,5R)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-5-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 98147162
(5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155683

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126148721) is (5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1[C@H](Cc2ccc(OCc3cccc(F)c3)cc2)SC(=S)N1Cc1ccco1.
What is the InChIKey of (5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DCIGJNDZWNGYPB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18FNO3S2/c23-17-4-1-3-16(11-17)14-27-18-8-6-15(7-9-18)12-20-21(25)24(22(28)29-20)13-19-5-2-10-26-19/h1-11,20H,12-14H2/t20-/m0/s1.
What are the key properties of (5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 427.52 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126148721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).