methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate

C22H17N5O2S — CID 11258522

IUPACmethyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate
SMILES[H]/N=C(/N=c1\scc(-c2ccccc2)n1-c1ccc(C(=O)OC)cc1)c1cnccn1
InChIInChI=1S/C22H17N5O2S/c1-29-21(28)16-7-9-17(10-8-16)27-19(15-5-3-2-4-6-15)14-30-22(27)26-20(23)18-13-24-11-12-25-18/h2-14,23H,1H3/b23-20+,26-22-
InChIKeyNNJNCWKPMZRTKG-KZEIHBSTSA-N
MW415.48 g/mol
LogP3.71
Rot. Bonds4

About methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate

methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate (PubChem CID 11258522) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate
PubChem CID11258522
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Namemethyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate
SMILES[H]/N=C(/N=c1\scc(-c2ccccc2)n1-c1ccc(C(=O)OC)cc1)c1cnccn1
InChIInChI=1S/C22H17N5O2S/c1-29-21(28)16-7-9-17(10-8-16)27-19(15-5-3-2-4-6-15)14-30-22(27)26-20(23)18-13-24-11-12-25-18/h2-14,23H,1H3/b23-20+,26-22-
InChIKeyNNJNCWKPMZRTKG-KZEIHBSTSA-N
XLogP3.71
TPSA93.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide
CID 11749998
N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide
CID 42598478
N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 42598700
N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide
CID 44789503
N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]benzamide
CID 6245045
N,3-bis(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 3743621
(4-methoxycarbonylphenyl) 4-(3-methyl-5-phenylpyrazol-1-yl)benzoate
CID 4862192
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide
CID 18613847
N-(3,4-diphenyl-1,3-thiazol-2-ylidene)furan-2-carboxamide;hydrochloride
CID 128962848
N-[(Z)-[4-(4-bromophenyl)-3-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]-2-pyrazin-2-yloxyacetamide
CID 11820743
ethyl 5-[(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-3-(2-oxopropyl)imidazole-4-carboxylate
CID 4873595

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate (CID 11258522) is methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate is [H]/N=C(/N=c1\scc(-c2ccccc2)n1-c1ccc(C(=O)OC)cc1)c1cnccn1.
What is the InChIKey of methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate?
The InChIKey is NNJNCWKPMZRTKG-KZEIHBSTSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-29-21(28)16-7-9-17(10-8-16)27-19(15-5-3-2-4-6-15)14-30-22(27)26-20(23)18-13-24-11-12-25-18/h2-14,23H,1H3/b23-20+,26-22-.
What are the key properties of methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate?
methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate has a molecular weight of 415.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-phenyl-2-(pyrazine-2-carboximidoylimino)-1,3-thiazol-3-yl]benzoate is sourced from PubChem (CID 11258522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).