ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate

C20H22N4O3S — CID 11338495

IUPACethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C20H22N4O3S/c1-2-27-19(26)13-18(25)23-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)24-20-21-11-12-22-20/h3-10H,2,11-13H2,1H3,(H,23,25)(H2,21,22,24)
InChIKeyCCTMMBMUJZLEFS-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.10
Rot. Bonds7

About ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate

ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate (PubChem CID 11338495) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate
PubChem CID11338495
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C20H22N4O3S/c1-2-27-19(26)13-18(25)23-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)24-20-21-11-12-22-20/h3-10H,2,11-13H2,1H3,(H,23,25)(H2,21,22,24)
InChIKeyCCTMMBMUJZLEFS-UHFFFAOYSA-N
XLogP3.10
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate
CID 11245566
ethyl 3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxopropanoate
CID 110465453
N-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]-2-phenoxyacetamide
CID 11247101
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131880352
N-(4-methylphenyl)-4,5-dihydro-1H-imidazol-2-amine;hydrochloride
CID 52949076
ethyl 3-anilino-3-oxopropanoate
CID 3016808
3-(diethylamino)-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]propan-1-one;hydroiodide
CID 3063152
bis(4-N-(4,5-dihydro-1H-imidazol-2-yl)-2,6-diethylbenzene-1,4-diamine);tetrahydrochloride
CID 70450555
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate
CID 7851395
1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 24800853
ethane;N-phenyl-4,5-dihydro-1H-imidazol-2-amine
CID 90984879

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate (CID 11338495) is ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate?
The InChIKey is CCTMMBMUJZLEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-2-27-19(26)13-18(25)23-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)24-20-21-11-12-22-20/h3-10H,2,11-13H2,1H3,(H,23,25)(H2,21,22,24).
What are the key properties of ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate?
ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate has a molecular weight of 398.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate is sourced from PubChem (CID 11338495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).