methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate

C12H12INO3S — CID 114371049

IUPACmethyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate
SMILESCCCc1nc(-c2csc(I)c2)oc1C(=O)OC
InChIInChI=1S/C12H12INO3S/c1-3-4-8-10(12(15)16-2)17-11(14-8)7-5-9(13)18-6-7/h5-6H,3-4H2,1-2H3
InChIKeyMRYWHOPXMMBKSP-UHFFFAOYSA-N
MW377.20 g/mol
LogP3.75
Rot. Bonds4

About methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate

methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate (PubChem CID 114371049) has the molecular formula C12H12INO3S and a molecular weight of 377.20 g/mol. Its IUPAC name is methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate
PubChem CID114371049
Molecular FormulaC12H12INO3S
Molecular Weight377.20 g/mol
Exact Mass376.96
IUPAC Namemethyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate
SMILESCCCc1nc(-c2csc(I)c2)oc1C(=O)OC
InChIInChI=1S/C12H12INO3S/c1-3-4-8-10(12(15)16-2)17-11(14-8)7-5-9(13)18-6-7/h5-6H,3-4H2,1-2H3
InChIKeyMRYWHOPXMMBKSP-UHFFFAOYSA-N
XLogP3.75
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-ethoxyphenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371286
methyl 2-(4-fluoro-3-methoxyphenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371293
methyl 2-(2,5-dichlorophenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371068
methyl 2-(5-chlorofuran-2-yl)-4-propyl-1,3-oxazole-5-carboxylate
CID 106690540
methyl 2-(2,4-dibromophenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 107942073
methyl 2-(1-benzofuran-2-yl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371184
methyl 2-(1,3-diethylpyrazol-5-yl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371280
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373284
methyl 2-(2,2-dimethylcyclopropyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 107003577
methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate
CID 58284345
2-(3-methoxy-4-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373410
methyl 2-cyclooctyl-4-propyl-1,3-oxazole-5-carboxylate
CID 114371262

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate (CID 114371049) is methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate is CCCc1nc(-c2csc(I)c2)oc1C(=O)OC.
What is the InChIKey of methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate?
The InChIKey is MRYWHOPXMMBKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3S/c1-3-4-8-10(12(15)16-2)17-11(14-8)7-5-9(13)18-6-7/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate?
methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate has a molecular weight of 377.20 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-iodothiophen-3-yl)-4-propyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 114371049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).