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

C18H18N4O2S — CID 24605183

IUPACN'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide
SMILESCc1cc(C(=O)CO/N=C(\N)c2ccccc2)c(C)n1-c1nccs1
InChIInChI=1S/C18H18N4O2S/c1-12-10-15(13(2)22(12)18-20-8-9-25-18)16(23)11-24-21-17(19)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,21)
InChIKeyAJKXGAIGIRCBIB-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.07
Rot. Bonds6

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

N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide (PubChem CID 24605183) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide
PubChem CID24605183
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide
SMILESCc1cc(C(=O)CO/N=C(\N)c2ccccc2)c(C)n1-c1nccs1
InChIInChI=1S/C18H18N4O2S/c1-12-10-15(13(2)22(12)18-20-8-9-25-18)16(23)11-24-21-17(19)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,21)
InChIKeyAJKXGAIGIRCBIB-UHFFFAOYSA-N
XLogP3.07
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.07
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]-2-phenylethanimidamide
CID 60548273
[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-dimethylquinoxaline-6-carboxylate
CID 47009459
[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] 4-hydroxybenzoate
CID 7777332
[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] 3,4-dimethylbenzoate
CID 8708887
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-iodophenoxy)ethanone
CID 24607270
2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 24607898
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-chloroquinoline-6-carboxylate
CID 55999986
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903825

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]benzenecarboximidamide?
The IUPAC name of N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide (CID 24605183) is N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide?
The canonical SMILES for N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide is Cc1cc(C(=O)CO/N=C(\N)c2ccccc2)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]benzenecarboximidamide?
The InChIKey is AJKXGAIGIRCBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-10-15(13(2)22(12)18-20-8-9-25-18)16(23)11-24-21-17(19)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,21).
What are the key properties of N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide?
N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide has a molecular weight of 354.44 g/mol, XLogP of 3.07, 6 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]benzenecarboximidamide is sourced from PubChem (CID 24605183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).