[3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate

C22H26N2O4S — CID 139712877

IUPAC[3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(C)=NOCCOc2ccc(CC3CNCS3)cc2)c1
InChIInChI=1S/C22H26N2O4S/c1-16(19-4-3-5-21(13-19)28-17(2)25)24-27-11-10-26-20-8-6-18(7-9-20)12-22-14-23-15-29-22/h3-9,13,22-23H,10-12,14-15H2,1-2H3
InChIKeyRIRLEMGFASAFIX-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.64
Rot. Bonds9

About [3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate

[3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate (PubChem CID 139712877) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate
PubChem CID139712877
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(C)=NOCCOc2ccc(CC3CNCS3)cc2)c1
InChIInChI=1S/C22H26N2O4S/c1-16(19-4-3-5-21(13-19)28-17(2)25)24-27-11-10-26-20-8-6-18(7-9-20)12-22-14-23-15-29-22/h3-9,13,22-23H,10-12,14-15H2,1-2H3
InChIKeyRIRLEMGFASAFIX-UHFFFAOYSA-N
XLogP3.64
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethyl]pyrimidin-2-amine
CID 140996588
5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 86751802
1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine
CID 139712919
2-[3-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834274
[4-[2-[3-(2-methoxyethoxy)phenyl]acetyl]phenyl] acetate
CID 162046568
2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid
CID 10410632
[3-(4-bromobutanoyl)phenyl] acetate
CID 146010601
[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
CID 108537486
[3-(3-methylsulfanylpropanoyl)phenyl] acetate
CID 146010603
N-[1-[3-[2-(4-bromophenoxy)ethoxy]phenyl]ethylidene]hydroxylamine
CID 76999633
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
[3-(3-piperidin-3-ylpropoxy)phenyl] acetate
CID 67740923

Frequently Asked Questions

What is the IUPAC name of [3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate?
The IUPAC name of [3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate (CID 139712877) is [3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate.
What is the SMILES notation for [3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate?
The canonical SMILES for [3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate is CC(=O)Oc1cccc(C(C)=NOCCOc2ccc(CC3CNCS3)cc2)c1.
What is the InChIKey of [3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate?
The InChIKey is RIRLEMGFASAFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-16(19-4-3-5-21(13-19)28-17(2)25)24-27-11-10-26-20-8-6-18(7-9-20)12-22-14-23-15-29-22/h3-9,13,22-23H,10-12,14-15H2,1-2H3.
What are the key properties of [3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate?
[3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate has a molecular weight of 414.53 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[C-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethoxy]carbonimidoyl]phenyl] acetate is sourced from PubChem (CID 139712877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).