3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H20F3NO3S — CID 74949269

IUPAC3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1(CN2C(=O)SC(=Cc3ccc(OC(F)(F)F)cc3)C2=O)CCCCC1
InChIInChI=1S/C19H20F3NO3S/c1-18(9-3-2-4-10-18)12-23-16(24)15(27-17(23)25)11-13-5-7-14(8-6-13)26-19(20,21)22/h5-8,11H,2-4,9-10,12H2,1H3
InChIKeyZALUHLFAOREUKE-UHFFFAOYSA-N
MW399.43 g/mol
LogP5.59
Rot. Bonds4

About 3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 74949269) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID74949269
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1(CN2C(=O)SC(=Cc3ccc(OC(F)(F)F)cc3)C2=O)CCCCC1
InChIInChI=1S/C19H20F3NO3S/c1-18(9-3-2-4-10-18)12-23-16(24)15(27-17(23)25)11-13-5-7-14(8-6-13)26-19(20,21)22/h5-8,11H,2-4,9-10,12H2,1H3
InChIKeyZALUHLFAOREUKE-UHFFFAOYSA-N
XLogP5.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 154038060
4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide
CID 74949311
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione
CID 24827642
5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74403639
3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
CID 58223602
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 5042173
1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123949744
[4-[(Z)-[2,4-dioxo-3-(2-oxopropyl)-1,3-thiazolidin-5-ylidene]methyl]phenyl] formate
CID 160689702
(5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258601
3-ethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4515584
(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride
CID 21178192
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16632075

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 74949269) is 3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC1(CN2C(=O)SC(=Cc3ccc(OC(F)(F)F)cc3)C2=O)CCCCC1.
What is the InChIKey of 3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZALUHLFAOREUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-18(9-3-2-4-10-18)12-23-16(24)15(27-17(23)25)11-13-5-7-14(8-6-13)26-19(20,21)22/h5-8,11H,2-4,9-10,12H2,1H3.
What are the key properties of 3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 399.43 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 74949269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).