5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione

C26H24F2N2O3S — CID 139837969

IUPAC5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2ccccc2)cc1CC1SC(=O)NC1=O
InChIInChI=1S/C26H24F2N2O3S/c1-15(17-8-10-20(27)21(28)13-17)29-24(16-6-4-3-5-7-16)18-9-11-22(33-2)19(12-18)14-23-25(31)30-26(32)34-23/h3-13,15,23-24,29H,14H2,1-2H3,(H,30,31,32)
InChIKeyQTDXEVWLGZHPMD-UHFFFAOYSA-N
MW482.55 g/mol
LogP5.31
Rot. Bonds8

About 5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 139837969) has the molecular formula C26H24F2N2O3S and a molecular weight of 482.55 g/mol. Its IUPAC name is 5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID139837969
Molecular FormulaC26H24F2N2O3S
Molecular Weight482.55 g/mol
Exact Mass482.15
IUPAC Name5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2ccccc2)cc1CC1SC(=O)NC1=O
InChIInChI=1S/C26H24F2N2O3S/c1-15(17-8-10-20(27)21(28)13-17)29-24(16-6-4-3-5-7-16)18-9-11-22(33-2)19(12-18)14-23-25(31)30-26(32)34-23/h3-13,15,23-24,29H,14H2,1-2H3,(H,30,31,32)
InChIKeyQTDXEVWLGZHPMD-UHFFFAOYSA-N
XLogP5.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139838001
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-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139837865
5-[[3-[phenyl-[[(1R)-1-phenylpropyl]amino]methyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139837957
(1S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylethanamine
CID 81350523
(2R)-2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-phenylethanol
CID 103788710
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylpropan-1-amine
CID 43724000
methyl N-[3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]phenyl]carbamate
CID 70189121
(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine
CID 70189816
5-[(5-benzoyl-2-methoxyphenyl)methyl]-2-imino-1,3-thiazolidin-4-one
CID 172707194
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 9051417

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 139837969) is 5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2ccccc2)cc1CC1SC(=O)NC1=O.
What is the InChIKey of 5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QTDXEVWLGZHPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O3S/c1-15(17-8-10-20(27)21(28)13-17)29-24(16-6-4-3-5-7-16)18-9-11-22(33-2)19(12-18)14-23-25(31)30-26(32)34-23/h3-13,15,23-24,29H,14H2,1-2H3,(H,30,31,32).
What are the key properties of 5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 482.55 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[1-(3,4-difluorophenyl)ethylamino]-phenylmethyl]-2-methoxyphenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139837969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).