3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde

C17H14N2O3S2 — CID 161147818

IUPAC3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde
SMILESCn1c(=S)oc2cc(C=O)ccc21.Cn1c(=S)oc2ccccc21
InChIInChI=1S/C9H7NO2S.C8H7NOS/c1-10-7-3-2-6(5-11)4-8(7)12-9(10)13;1-9-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3;2-5H,1H3
InChIKeyUOGZZUGPZKWNOC-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.81
Rot. Bonds1

About 3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde

3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde (PubChem CID 161147818) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde
PubChem CID161147818
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Name3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde
SMILESCn1c(=S)oc2cc(C=O)ccc21.Cn1c(=S)oc2ccccc21
InChIInChI=1S/C9H7NO2S.C8H7NOS/c1-10-7-3-2-6(5-11)4-8(7)12-9(10)13;1-9-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3;2-5H,1H3
InChIKeyUOGZZUGPZKWNOC-UHFFFAOYSA-N
XLogP4.81
TPSA53.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde?
The IUPAC name of 3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde (CID 161147818) is 3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde.
What is the SMILES notation for 3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde?
The canonical SMILES for 3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde is Cn1c(=S)oc2cc(C=O)ccc21.Cn1c(=S)oc2ccccc21.
What is the InChIKey of 3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde?
The InChIKey is UOGZZUGPZKWNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S.C8H7NOS/c1-10-7-3-2-6(5-11)4-8(7)12-9(10)13;1-9-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3;2-5H,1H3.
What are the key properties of 3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde?
3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde has a molecular weight of 358.44 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-benzoxazole-2-thione;3-methyl-2-sulfanylidene-1,3-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 161147818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).