3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

C14H16F2N2O2S — CID 155580229

IUPAC3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1OCCC(C)(F)F
InChIInChI=1S/C14H16F2N2O2S/c1-9-3-4-11(20-6-5-14(2,15)16)10(7-9)18-12(19)8-21-13(18)17/h3-4,7,17H,5-6,8H2,1-2H3/b17-13-
InChIKeyZWRAWAFJPRZGNB-LGMDPLHJSA-N
MW314.36 g/mol
LogP3.43
Rot. Bonds5

About 3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155580229) has the molecular formula C14H16F2N2O2S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155580229
Molecular FormulaC14H16F2N2O2S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1OCCC(C)(F)F
InChIInChI=1S/C14H16F2N2O2S/c1-9-3-4-11(20-6-5-14(2,15)16)10(7-9)18-12(19)8-21-13(18)17/h3-4,7,17H,5-6,8H2,1-2H3/b17-13-
InChIKeyZWRAWAFJPRZGNB-LGMDPLHJSA-N
XLogP3.43
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-imino-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 5291925
N-[2-ethoxy-5-(trifluoromethyl)phenyl]acetamide
CID 685244
5-[[4-[(2-Fluorophenyl)methoxy]phenyl]methylidene]-2-imino-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one
CID 1202678
2-Imino-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1256574
(5Z)-5-{4-[(2-fluorobenzyl)oxy]benzylidene}-2-imino-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one
CID 1826456
N-(2-methoxy-5-methylphenyl)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 4794665
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 5828944
(5Z)-3-(4-fluorophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 118732630
(5Z)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 164612255
(5Z)-2-imino-5-(4-methoxybenzylidene)-3-(2-methoxyphenyl)-1,3-thiazolidin-4-one
CID 1256577
2-(4-oxo-1,3-thiazolidin-3-yl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 9108394
N-[2-propoxy-5-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
CID 177681225

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (CID 155580229) is 3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1OCCC(C)(F)F.
What is the InChIKey of 3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is ZWRAWAFJPRZGNB-LGMDPLHJSA-N. The full InChI is InChI=1S/C14H16F2N2O2S/c1-9-3-4-11(20-6-5-14(2,15)16)10(7-9)18-12(19)8-21-13(18)17/h3-4,7,17H,5-6,8H2,1-2H3/b17-13-.
What are the key properties of 3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 314.36 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-difluorobutoxy)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).