(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate

C15H11IN2O3S — CID 18169724

IUPAC(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate
SMILESNc1ccc(I)cc1C(=O)OCc1coc(-c2cccs2)n1
InChIInChI=1S/C15H11IN2O3S/c16-9-3-4-12(17)11(6-9)15(19)21-8-10-7-20-14(18-10)13-2-1-5-22-13/h1-7H,8,17H2
InChIKeyVTQDAXLZGKRVFL-UHFFFAOYSA-N
MW426.24 g/mol
LogP3.95
Rot. Bonds4

About (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate (PubChem CID 18169724) has the molecular formula C15H11IN2O3S and a molecular weight of 426.24 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate
PubChem CID18169724
Molecular FormulaC15H11IN2O3S
Molecular Weight426.24 g/mol
Exact Mass425.95
IUPAC Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate
SMILESNc1ccc(I)cc1C(=O)OCc1coc(-c2cccs2)n1
InChIInChI=1S/C15H11IN2O3S/c16-9-3-4-12(17)11(6-9)15(19)21-8-10-7-20-14(18-10)13-2-1-5-22-13/h1-7H,8,17H2
InChIKeyVTQDAXLZGKRVFL-UHFFFAOYSA-N
XLogP3.95
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl thiophene-2-carboxylate
CID 8631208
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 9292901
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate
CID 7669328
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 5-chlorothiophene-2-carboxylate
CID 7146562
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175460
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 7720920
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1H-indazole-3-carboxylate
CID 7372530
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-naphthalen-1-ylacetate
CID 7782747
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101205
2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]benzamide
CID 7642230
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681088
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 55530663

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate?
The IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate (CID 18169724) is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate.
What is the SMILES notation for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate?
The canonical SMILES for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate is Nc1ccc(I)cc1C(=O)OCc1coc(-c2cccs2)n1.
What is the InChIKey of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate?
The InChIKey is VTQDAXLZGKRVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IN2O3S/c16-9-3-4-12(17)11(6-9)15(19)21-8-10-7-20-14(18-10)13-2-1-5-22-13/h1-7H,8,17H2.
What are the key properties of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate?
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate has a molecular weight of 426.24 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate is sourced from PubChem (CID 18169724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).