1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one

C25H22F3N3O5S — CID 90001318

IUPAC1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one
SMILESO=c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)no2)cn1Cc1cccc(N2CCCS2(O)O)c1
InChIInChI=1S/C25H22F3N3O5S/c26-25(27,28)35-21-8-5-18(6-9-21)22-14-23(36-29-22)19-7-10-24(32)30(16-19)15-17-3-1-4-20(13-17)31-11-2-12-37(31,33)34/h1,3-10,13-14,16,33-34H,2,11-12,15H2
InChIKeyDZFDDGDLCRNJPG-UHFFFAOYSA-N
MW533.53 g/mol
LogP5.99
Rot. Bonds6

About 1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one

1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one (PubChem CID 90001318) has the molecular formula C25H22F3N3O5S and a molecular weight of 533.53 g/mol. Its IUPAC name is 1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one
PubChem CID90001318
Molecular FormulaC25H22F3N3O5S
Molecular Weight533.53 g/mol
Exact Mass533.12
IUPAC Name1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one
SMILESO=c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)no2)cn1Cc1cccc(N2CCCS2(O)O)c1
InChIInChI=1S/C25H22F3N3O5S/c26-25(27,28)35-21-8-5-18(6-9-21)22-14-23(36-29-22)19-7-10-24(32)30(16-19)15-17-3-1-4-20(13-17)31-11-2-12-37(31,33)34/h1,3-10,13-14,16,33-34H,2,11-12,15H2
InChIKeyDZFDDGDLCRNJPG-UHFFFAOYSA-N
XLogP5.99
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate
CID 86712176
1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 86712188
1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 86712164
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 73331792
N,N-dimethyl-4-[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]piperidine-1-sulfonamide
CID 73332415
(3-phenyl-1,2-oxazol-5-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 55646382
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]-5-[5-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 73331650
1-[(4-nitrophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]pyridin-2-one
CID 172749806
1-[(3-chlorophenyl)methyl]-6-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 26844094
1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 73332715
[3-[4-(trifluoromethoxy)phenyl]phenyl]methylazanide
CID 157271933

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one?
The IUPAC name of 1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one (CID 90001318) is 1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one.
What is the SMILES notation for 1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one?
The canonical SMILES for 1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one is O=c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)no2)cn1Cc1cccc(N2CCCS2(O)O)c1.
What is the InChIKey of 1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one?
The InChIKey is DZFDDGDLCRNJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O5S/c26-25(27,28)35-21-8-5-18(6-9-21)22-14-23(36-29-22)19-7-10-24(32)30(16-19)15-17-3-1-4-20(13-17)31-11-2-12-37(31,33)34/h1,3-10,13-14,16,33-34H,2,11-12,15H2.
What are the key properties of 1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one?
1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one has a molecular weight of 533.53 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one is sourced from PubChem (CID 90001318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).