6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one

C13H8Cl3NO2S — CID 107964753

IUPAC6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Cl)c3cc(Cl)sc3Cl)ccc21
InChIInChI=1S/C13H8Cl3NO2S/c1-17-8-3-2-6(4-9(8)19-13(17)18)11(15)7-5-10(14)20-12(7)16/h2-5,11H,1H3
InChIKeyPIXVMUWFXBQXLT-UHFFFAOYSA-N
MW348.64 g/mol
LogP4.83
Rot. Bonds2

About 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one

6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 107964753) has the molecular formula C13H8Cl3NO2S and a molecular weight of 348.64 g/mol. Its IUPAC name is 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID107964753
Molecular FormulaC13H8Cl3NO2S
Molecular Weight348.64 g/mol
Exact Mass346.93
IUPAC Name6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Cl)c3cc(Cl)sc3Cl)ccc21
InChIInChI=1S/C13H8Cl3NO2S/c1-17-8-3-2-6(4-9(8)19-13(17)18)11(15)7-5-10(14)20-12(7)16/h2-5,11H,1H3
InChIKeyPIXVMUWFXBQXLT-UHFFFAOYSA-N
XLogP4.83
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.64
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 107964753) is 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(Cl)c3cc(Cl)sc3Cl)ccc21.
What is the InChIKey of 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is PIXVMUWFXBQXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO2S/c1-17-8-3-2-6(4-9(8)19-13(17)18)11(15)7-5-10(14)20-12(7)16/h2-5,11H,1H3.
What are the key properties of 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 348.64 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 107964753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).