6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one

C13H8INO3S — CID 79686040

IUPAC6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)c3csc(I)c3)ccc21
InChIInChI=1S/C13H8INO3S/c1-15-9-3-2-7(4-10(9)18-13(15)17)12(16)8-5-11(14)19-6-8/h2-6H,1H3
InChIKeyPGQYLFGOJPOBIJ-UHFFFAOYSA-N
MW385.18 g/mol
LogP3.03
Rot. Bonds2

About 6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one

6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 79686040) has the molecular formula C13H8INO3S and a molecular weight of 385.18 g/mol. Its IUPAC name is 6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID79686040
Molecular FormulaC13H8INO3S
Molecular Weight385.18 g/mol
Exact Mass384.93
IUPAC Name6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)c3csc(I)c3)ccc21
InChIInChI=1S/C13H8INO3S/c1-15-9-3-2-7(4-10(9)18-13(15)17)12(16)8-5-11(14)19-6-8/h2-6H,1H3
InChIKeyPGQYLFGOJPOBIJ-UHFFFAOYSA-N
XLogP3.03
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 53.03
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

6-(3,4-dimethylbenzoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275171
6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275173
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326
2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116920547
3-methyl-6-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 13038876
6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 79691305
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 15644560
(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methanone
CID 79735419
ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
CID 55054066
6-(3-amino-2-chlorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
CID 115937345

Frequently Asked Questions

What is the IUPAC name of 6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one (CID 79686040) is 6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)c3csc(I)c3)ccc21.
What is the InChIKey of 6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is PGQYLFGOJPOBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8INO3S/c1-15-9-3-2-7(4-10(9)18-13(15)17)12(16)8-5-11(14)19-6-8/h2-6H,1H3.
What are the key properties of 6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one?
6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 385.18 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-iodothiophene-3-carbonyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 79686040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).