ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate

C16H20N4O4S — CID 11996347

IUPACethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2s[nH]c(=O)c2/C(N)=N/CC(C)O)c1
InChIInChI=1S/C16H20N4O4S/c1-3-24-16(23)10-5-4-6-11(7-10)19-15-12(14(22)20-25-15)13(17)18-8-9(2)21/h4-7,9,19,21H,3,8H2,1-2H3,(H2,17,18)(H,20,22)
InChIKeyHZIVTJZPDCJPIK-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.44
Rot. Bonds7

About ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate

ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate (PubChem CID 11996347) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate
PubChem CID11996347
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Nameethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2s[nH]c(=O)c2/C(N)=N/CC(C)O)c1
InChIInChI=1S/C16H20N4O4S/c1-3-24-16(23)10-5-4-6-11(7-10)19-15-12(14(22)20-25-15)13(17)18-8-9(2)21/h4-7,9,19,21H,3,8H2,1-2H3,(H2,17,18)(H,20,22)
InChIKeyHZIVTJZPDCJPIK-UHFFFAOYSA-N
XLogP1.44
TPSA129.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide
CID 59797734
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 3-acetamidobenzoate
CID 700589
2-(3-ethoxycarbonylanilino)propanoic acid
CID 66172089
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 3-(2-aminoanilino)benzoate
CID 59419795
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
CID 43321951
ethyl 3-[1-(4-fluorophenyl)ethylamino]benzoate
CID 43217241

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate (CID 11996347) is ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2s[nH]c(=O)c2/C(N)=N/CC(C)O)c1.
What is the InChIKey of ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate?
The InChIKey is HZIVTJZPDCJPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-3-24-16(23)10-5-4-6-11(7-10)19-15-12(14(22)20-25-15)13(17)18-8-9(2)21/h4-7,9,19,21H,3,8H2,1-2H3,(H2,17,18)(H,20,22).
What are the key properties of ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate?
ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate has a molecular weight of 364.43 g/mol, XLogP of 1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[N'-(2-hydroxypropyl)carbamimidoyl]-3-oxo-1,2-thiazol-5-yl]amino]benzoate is sourced from PubChem (CID 11996347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).