6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one

C16H16ClNO2S — CID 79976593

IUPAC6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCc1ccsc1C(Cl)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C16H16ClNO2S/c1-3-10-7-8-21-15(10)14(17)11-5-6-12-13(9-11)20-16(19)18(12)4-2/h5-9,14H,3-4H2,1-2H3
InChIKeyOMIBZBUAVMTORN-UHFFFAOYSA-N
MW321.83 g/mol
LogP4.57
Rot. Bonds4

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

6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 79976593) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
PubChem CID79976593
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCc1ccsc1C(Cl)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C16H16ClNO2S/c1-3-10-7-8-21-15(10)14(17)11-5-6-12-13(9-11)20-16(19)18(12)4-2/h5-9,14H,3-4H2,1-2H3
InChIKeyOMIBZBUAVMTORN-UHFFFAOYSA-N
XLogP4.57
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 79809055
6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62299166
6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62300567
6-(1-chloro-2-cyclopropylpropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 83148970
3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62299525
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62907110
3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one
CID 62300930
6-[cyclopropyl(methylamino)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62298981
6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 63443953
6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 63444087

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one (CID 79976593) is 6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one is CCc1ccsc1C(Cl)c1ccc2c(c1)oc(=O)n2CC.
What is the InChIKey of 6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is OMIBZBUAVMTORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-3-10-7-8-21-15(10)14(17)11-5-6-12-13(9-11)20-16(19)18(12)4-2/h5-9,14H,3-4H2,1-2H3.
What are the key properties of 6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 321.83 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(3-ethylthiophen-2-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 79976593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).