3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione

C18H15NO2S2 — CID 146648636

IUPAC3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione
SMILESCc1ccc2sc(COc3ccc4oc(=S)n(C)c4c3)cc2c1
InChIInChI=1S/C18H15NO2S2/c1-11-3-6-17-12(7-11)8-14(23-17)10-20-13-4-5-16-15(9-13)19(2)18(22)21-16/h3-9H,10H2,1-2H3
InChIKeyRLYQEQQVBNPCRY-UHFFFAOYSA-N
MW341.46 g/mol
LogP5.60
Rot. Bonds3

About 3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione

3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione (PubChem CID 146648636) has the molecular formula C18H15NO2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione
PubChem CID146648636
Molecular FormulaC18H15NO2S2
Molecular Weight341.46 g/mol
Exact Mass341.05
IUPAC Name3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione
SMILESCc1ccc2sc(COc3ccc4oc(=S)n(C)c4c3)cc2c1
InChIInChI=1S/C18H15NO2S2/c1-11-3-6-17-12(7-11)8-14(23-17)10-20-13-4-5-16-15(9-13)19(2)18(22)21-16/h3-9H,10H2,1-2H3
InChIKeyRLYQEQQVBNPCRY-UHFFFAOYSA-N
XLogP5.60
TPSA27.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione?
The IUPAC name of 3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione (CID 146648636) is 3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione is Cc1ccc2sc(COc3ccc4oc(=S)n(C)c4c3)cc2c1.
What is the InChIKey of 3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione?
The InChIKey is RLYQEQQVBNPCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S2/c1-11-3-6-17-12(7-11)8-14(23-17)10-20-13-4-5-16-15(9-13)19(2)18(22)21-16/h3-9H,10H2,1-2H3.
What are the key properties of 3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione?
3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione has a molecular weight of 341.46 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(5-methyl-1-benzothiophen-2-yl)methoxy]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 146648636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).