5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H24F2N2O2S2 — CID 139838001

IUPAC5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2cccc(CC3SC(=S)NC3=O)c2)cc1
InChIInChI=1S/C26H24F2N2O2S2/c1-15(18-8-11-21(27)22(28)14-18)29-24(17-6-9-20(32-2)10-7-17)19-5-3-4-16(12-19)13-23-25(31)30-26(33)34-23/h3-12,14-15,23-24,29H,13H2,1-2H3,(H,30,31,33)
InChIKeyFYUYGUKKYYLZNI-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.47
Rot. Bonds8

About 5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 139838001) has the molecular formula C26H24F2N2O2S2 and a molecular weight of 498.62 g/mol. Its IUPAC name is 5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID139838001
Molecular FormulaC26H24F2N2O2S2
Molecular Weight498.62 g/mol
Exact Mass498.12
IUPAC Name5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2cccc(CC3SC(=S)NC3=O)c2)cc1
InChIInChI=1S/C26H24F2N2O2S2/c1-15(18-8-11-21(27)22(28)14-18)29-24(17-6-9-20(32-2)10-7-17)19-5-3-4-16(12-19)13-23-25(31)30-26(33)34-23/h3-12,14-15,23-24,29H,13H2,1-2H3,(H,30,31,33)
InChIKeyFYUYGUKKYYLZNI-UHFFFAOYSA-N
XLogP5.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.47
H-Bond Donors ≤ 52
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

5-[[3-[[[(1R)-1-(4-bromophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139837878
2-(3,4-difluorophenyl)-N-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-(4-methoxyphenyl)methyl]propanamide
CID 139837980
5-[[3-[[1-(4-cyclohexylphenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139837948
5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139837969
(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine
CID 70189816
methyl N-[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]carbamate
CID 70189121
5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139837865
(1S)-N-[1-(3,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81367859
N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine
CID 18334139
3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline
CID 18347046
(1R)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 81382610
methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate
CID 11625848

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 139838001) is 5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2cccc(CC3SC(=S)NC3=O)c2)cc1.
What is the InChIKey of 5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FYUYGUKKYYLZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O2S2/c1-15(18-8-11-21(27)22(28)14-18)29-24(17-6-9-20(32-2)10-7-17)19-5-3-4-16(12-19)13-23-25(31)30-26(33)34-23/h3-12,14-15,23-24,29H,13H2,1-2H3,(H,30,31,33).
What are the key properties of 5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.62 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 139838001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).