5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole

C17H11ClI2N2O2S — CID 141068869

IUPAC5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole
SMILESCOc1ccc(I)c2c1c(I)cn2Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C17H11ClI2N2O2S/c1-23-12-3-2-10(19)17-16(12)11(20)8-22(17)7-9-6-13(24-21-9)14-4-5-15(18)25-14/h2-6,8H,7H2,1H3
InChIKeyDIAUXHHBTYLRTJ-UHFFFAOYSA-N
MW596.62 g/mol
LogP6.28
Rot. Bonds4

About 5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole

5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole (PubChem CID 141068869) has the molecular formula C17H11ClI2N2O2S and a molecular weight of 596.62 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole
PubChem CID141068869
Molecular FormulaC17H11ClI2N2O2S
Molecular Weight596.62 g/mol
Exact Mass595.83
IUPAC Name5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole
SMILESCOc1ccc(I)c2c1c(I)cn2Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C17H11ClI2N2O2S/c1-23-12-3-2-10(19)17-16(12)11(20)8-22(17)7-9-6-13(24-21-9)14-4-5-15(18)25-14/h2-6,8H,7H2,1H3
InChIKeyDIAUXHHBTYLRTJ-UHFFFAOYSA-N
XLogP6.28
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 56.28
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

5-(5-chlorothiophen-2-yl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-1,2-oxazole
CID 141101479
5-(5-chlorothiophen-2-yl)-3-[(4-methylindol-1-yl)methyl]-1,2-oxazole
CID 141068860
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid
CID 22939850
5-(5-chlorothiophen-2-yl)-3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-1,2-oxazole
CID 141101476
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxyindole-2-carboxylic acid;1-propan-2-ylpiperidin-4-amine
CID 172709954
tert-butyl 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(hydrazinecarbonyl)imidazole-4-carboxylate
CID 69113073
2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate
CID 68561813
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)benzimidazole-2,4-dicarboxylic acid
CID 91323145
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrazole-5-carboxylic acid
CID 23018875
benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate
CID 11753377
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid
CID 69112497
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-fluoroindole-2-carboxylic acid
CID 22394421

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole (CID 141068869) is 5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole is COc1ccc(I)c2c1c(I)cn2Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole?
The InChIKey is DIAUXHHBTYLRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClI2N2O2S/c1-23-12-3-2-10(19)17-16(12)11(20)8-22(17)7-9-6-13(24-21-9)14-4-5-15(18)25-14/h2-6,8H,7H2,1H3.
What are the key properties of 5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole?
5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole has a molecular weight of 596.62 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-3-[(3,7-diiodo-4-methoxyindol-1-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 141068869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).