5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate

C34H55NO4S2 — CID 174978580

IUPAC5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate
SMILESCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1.CCCCCCCCCCCCCCSC(C)=O
InChIInChI=1S/C18H23NO3S.C16H32OS/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21);3-15H2,1-2H3
InChIKeyJANOEIWHFYMONS-UHFFFAOYSA-N
MW605.95 g/mol
LogP9.90
Rot. Bonds18

About 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate

5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate (PubChem CID 174978580) has the molecular formula C34H55NO4S2 and a molecular weight of 605.95 g/mol. Its IUPAC name is 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate.

Molecular Properties

Compound Name5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate
PubChem CID174978580
Molecular FormulaC34H55NO4S2
Molecular Weight605.95 g/mol
Exact Mass605.36
IUPAC Name5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate
SMILESCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1.CCCCCCCCCCCCCCSC(C)=O
InChIInChI=1S/C18H23NO3S.C16H32OS/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21);3-15H2,1-2H3
InChIKeyJANOEIWHFYMONS-UHFFFAOYSA-N
XLogP9.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.95
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2-methylidene-1,3-thiazolidin-4-one
CID 145160182
5-[[4-[(1-ethylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 12944217
3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one
CID 134240431
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139702308
5-[[4-(cyclopentylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 12944221
5-[[4-[5-[3-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416604
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate
CID 46911354

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate?
The IUPAC name of 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate (CID 174978580) is 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate.
What is the SMILES notation for 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate?
The canonical SMILES for 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate is CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1.CCCCCCCCCCCCCCSC(C)=O.
What is the InChIKey of 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate?
The InChIKey is JANOEIWHFYMONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S.C16H32OS/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21);3-15H2,1-2H3.
What are the key properties of 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate?
5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate has a molecular weight of 605.95 g/mol, XLogP of 9.90, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate is sourced from PubChem (CID 174978580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).