N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide

C19H20N4O2S — CID 60548273

IUPACN'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide
SMILESCc1cc(C(=O)CO/N=C(/N)Cc2ccccc2)c(C)n1-c1nccs1
InChIInChI=1S/C19H20N4O2S/c1-13-10-16(14(2)23(13)19-21-8-9-26-19)17(24)12-25-22-18(20)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H2,20,22)
InChIKeyGFXZAOYOHSHREA-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.26
Rot. Bonds7

About N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide

N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide (PubChem CID 60548273) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide.

Molecular Properties

Compound NameN'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide
PubChem CID60548273
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide
SMILESCc1cc(C(=O)CO/N=C(/N)Cc2ccccc2)c(C)n1-c1nccs1
InChIInChI=1S/C19H20N4O2S/c1-13-10-16(14(2)23(13)19-21-8-9-26-19)17(24)12-25-22-18(20)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H2,20,22)
InChIKeyGFXZAOYOHSHREA-UHFFFAOYSA-N
XLogP3.26
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide
CID 24605183
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806748
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590524
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194080
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7563121
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 30476905
methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate
CID 26036273
2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 24607898
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7777332
N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 30045985
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 55505393
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708887

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide?
The IUPAC name of N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide (CID 60548273) is N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide.
What is the SMILES notation for N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide?
The canonical SMILES for N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide is Cc1cc(C(=O)CO/N=C(/N)Cc2ccccc2)c(C)n1-c1nccs1.
What is the InChIKey of N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide?
The InChIKey is GFXZAOYOHSHREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-10-16(14(2)23(13)19-21-8-9-26-19)17(24)12-25-22-18(20)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H2,20,22).
What are the key properties of N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide?
N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide has a molecular weight of 368.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-2-phenylethanimidamide is sourced from PubChem (CID 60548273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).