methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

C20H29IN4O3S — CID 111533284

IUPACmethyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCCc1ncc(CC)s1.I
InChIInChI=1S/C20H28N4O3S.HI/c1-5-15-13-23-18(28-15)9-10-22-20(21-6-2)24-12-14-7-8-17(26-3)16(11-14)19(25)27-4;/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H2,21,22,24);1H
InChIKeyXIRHAIGFKYXGDS-UHFFFAOYSA-N
MW532.45 g/mol
LogP3.42
Rot. Bonds9

About methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 111533284) has the molecular formula C20H29IN4O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
PubChem CID111533284
Molecular FormulaC20H29IN4O3S
Molecular Weight532.45 g/mol
Exact Mass532.10
IUPAC Namemethyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCCc1ncc(CC)s1.I
InChIInChI=1S/C20H28N4O3S.HI/c1-5-15-13-23-18(28-15)9-10-22-20(21-6-2)24-12-14-7-8-17(26-3)16(11-14)19(25)27-4;/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H2,21,22,24);1H
InChIKeyXIRHAIGFKYXGDS-UHFFFAOYSA-N
XLogP3.42
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide with MolForge

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Related Compounds

2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111531877
methyl 5-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111531939
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111513254
methyl 5-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111589385
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532155
methyl N-[4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111532347
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111532657
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111987816
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111130402
methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 110965590
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111531925
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111531332

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The IUPAC name of methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 111533284) is methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.
What is the SMILES notation for methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The canonical SMILES for methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCCc1ncc(CC)s1.I.
What is the InChIKey of methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The InChIKey is XIRHAIGFKYXGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S.HI/c1-5-15-13-23-18(28-15)9-10-22-20(21-6-2)24-12-14-7-8-17(26-3)16(11-14)19(25)27-4;/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H2,21,22,24);1H.
What are the key properties of methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 532.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 111533284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).