N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide

C22H22N4O2S — CID 18693542

IUPACN'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1cc(/N=C(\N)N2CCSC2)on1
InChIInChI=1S/C22H22N4O2S/c1-15(19-13-20(28-25-19)24-22(23)26-10-11-29-14-26)17-8-5-9-18(12-17)21(27)16-6-3-2-4-7-16/h2-9,12-13,15H,10-11,14H2,1H3,(H2,23,24)
InChIKeyBHQAHICBONTYGV-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.01
Rot. Bonds5

About N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide

N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide (PubChem CID 18693542) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide.

Molecular Properties

Compound NameN'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide
PubChem CID18693542
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1cc(/N=C(\N)N2CCSC2)on1
InChIInChI=1S/C22H22N4O2S/c1-15(19-13-20(28-25-19)24-22(23)26-10-11-29-14-26)17-8-5-9-18(12-17)21(27)16-6-3-2-4-7-16/h2-9,12-13,15H,10-11,14H2,1H3,(H2,23,24)
InChIKeyBHQAHICBONTYGV-UHFFFAOYSA-N
XLogP4.01
TPSA84.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide?
The IUPAC name of N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide (CID 18693542) is N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide.
What is the SMILES notation for N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide?
The canonical SMILES for N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide is CC(c1cccc(C(=O)c2ccccc2)c1)c1cc(/N=C(\N)N2CCSC2)on1.
What is the InChIKey of N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide?
The InChIKey is BHQAHICBONTYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15(19-13-20(28-25-19)24-22(23)26-10-11-29-14-26)17-8-5-9-18(12-17)21(27)16-6-3-2-4-7-16/h2-9,12-13,15H,10-11,14H2,1H3,(H2,23,24).
What are the key properties of N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide?
N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide has a molecular weight of 406.51 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide is sourced from PubChem (CID 18693542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).