5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

C26H31F2N3O3S2 — CID 143222497

IUPAC5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCCOc1cc(CC2SC(N3CCN(C)CC3)=NC2=O)ccc1OCc1ccccc1C(F)(F)SC
InChIInChI=1S/C26H31F2N3O3S2/c1-4-33-22-15-18(16-23-24(32)29-25(36-23)31-13-11-30(2)12-14-31)9-10-21(22)34-17-19-7-5-6-8-20(19)26(27,28)35-3/h5-10,15,23H,4,11-14,16-17H2,1-3H3
InChIKeyFZUVMVKHFXNZBQ-UHFFFAOYSA-N
MW535.68 g/mol
LogP4.86
Rot. Bonds9

About 5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 143222497) has the molecular formula C26H31F2N3O3S2 and a molecular weight of 535.68 g/mol. Its IUPAC name is 5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID143222497
Molecular FormulaC26H31F2N3O3S2
Molecular Weight535.68 g/mol
Exact Mass535.18
IUPAC Name5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCCOc1cc(CC2SC(N3CCN(C)CC3)=NC2=O)ccc1OCc1ccccc1C(F)(F)SC
InChIInChI=1S/C26H31F2N3O3S2/c1-4-33-22-15-18(16-23-24(32)29-25(36-23)31-13-11-30(2)12-14-31)9-10-21(22)34-17-19-7-5-6-8-20(19)26(27,28)35-3/h5-10,15,23H,4,11-14,16-17H2,1-3H3
InChIKeyFZUVMVKHFXNZBQ-UHFFFAOYSA-N
XLogP4.86
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one
CID 163959824
5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 143222508
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol
CID 143222465
(5S)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126169022
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 67315400
(5R)-3-(2-cyclopentylethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126168926
4-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]piperazine-1-carbothioamide;carbon dioxide
CID 159254784
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11582614
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-ethoxybenzene
CID 43324658
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-5-methyl-2-piperazin-1-yl-1,3-thiazol-4-one
CID 163922474
1-[(2-bromophenyl)methoxy]-4-(chloromethyl)-2-ethoxybenzene
CID 28555321
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 936974

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 143222497) is 5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CCOc1cc(CC2SC(N3CCN(C)CC3)=NC2=O)ccc1OCc1ccccc1C(F)(F)SC.
What is the InChIKey of 5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is FZUVMVKHFXNZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O3S2/c1-4-33-22-15-18(16-23-24(32)29-25(36-23)31-13-11-30(2)12-14-31)9-10-21(22)34-17-19-7-5-6-8-20(19)26(27,28)35-3/h5-10,15,23H,4,11-14,16-17H2,1-3H3.
What are the key properties of 5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 535.68 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2-[difluoro(methylsulfanyl)methyl]phenyl]methoxy]-3-ethoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 143222497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).