ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide

C14H17IN2O2S — CID 2826695

IUPACethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide
SMILESCCOC(=O)c1ccc(Nc2scc(C)[n+]2C)cc1.[I-]
InChIInChI=1S/C14H16N2O2S.HI/c1-4-18-13(17)11-5-7-12(8-6-11)15-14-16(3)10(2)9-19-14;/h5-9H,4H2,1-3H3;1H
InChIKeyUEKHCJKCWABSTC-UHFFFAOYSA-N
MW404.27 g/mol
LogP-0.19
Rot. Bonds4

About ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide

ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide (PubChem CID 2826695) has the molecular formula C14H17IN2O2S and a molecular weight of 404.27 g/mol. Its IUPAC name is ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide.

Molecular Properties

Compound Nameethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide
PubChem CID2826695
Molecular FormulaC14H17IN2O2S
Molecular Weight404.27 g/mol
Exact Mass404.01
IUPAC Nameethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide
SMILESCCOC(=O)c1ccc(Nc2scc(C)[n+]2C)cc1.[I-]
InChIInChI=1S/C14H16N2O2S.HI/c1-4-18-13(17)11-5-7-12(8-6-11)15-14-16(3)10(2)9-19-14;/h5-9H,4H2,1-3H3;1H
InChIKeyUEKHCJKCWABSTC-UHFFFAOYSA-N
XLogP-0.19
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate
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ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
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ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
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CID 4629358

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide?
The IUPAC name of ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide (CID 2826695) is ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide.
What is the SMILES notation for ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide?
The canonical SMILES for ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide is CCOC(=O)c1ccc(Nc2scc(C)[n+]2C)cc1.[I-].
What is the InChIKey of ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide?
The InChIKey is UEKHCJKCWABSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S.HI/c1-4-18-13(17)11-5-7-12(8-6-11)15-14-16(3)10(2)9-19-14;/h5-9H,4H2,1-3H3;1H.
What are the key properties of ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide?
ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide has a molecular weight of 404.27 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide is sourced from PubChem (CID 2826695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).