methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate

C11H12N2OS — CID 162183308

IUPACmethyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate
SMILESCSC(C)=Nc1nc2cc(C)ccc2o1
InChIInChI=1S/C11H12N2OS/c1-7-4-5-10-9(6-7)13-11(14-10)12-8(2)15-3/h4-6H,1-3H3
InChIKeyZPIDZPVCTXUSAH-UHFFFAOYSA-N
MW220.30 g/mol
LogP3.55
Rot. Bonds1

About methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate

methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate (PubChem CID 162183308) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate.

Molecular Properties

Compound Namemethyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate
PubChem CID162183308
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Namemethyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate
SMILESCSC(C)=Nc1nc2cc(C)ccc2o1
InChIInChI=1S/C11H12N2OS/c1-7-4-5-10-9(6-7)13-11(14-10)12-8(2)15-3/h4-6H,1-3H3
InChIKeyZPIDZPVCTXUSAH-UHFFFAOYSA-N
XLogP3.55
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;ethane
CID 143414521
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
N-ethyl-5-methyl-1,3-benzoxazol-2-amine
CID 15684675
3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 131333880
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
N-hydroxy-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 177370191
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
1-cyclopropyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]methanamine
CID 60918378
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
5-methyl-2-[(E)-2-[4-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 14876248

Frequently Asked Questions

What is the IUPAC name of methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate?
The IUPAC name of methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate (CID 162183308) is methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate.
What is the SMILES notation for methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate?
The canonical SMILES for methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate is CSC(C)=Nc1nc2cc(C)ccc2o1.
What is the InChIKey of methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate?
The InChIKey is ZPIDZPVCTXUSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-7-4-5-10-9(6-7)13-11(14-10)12-8(2)15-3/h4-6H,1-3H3.
What are the key properties of methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate?
methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate has a molecular weight of 220.30 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-methyl-1,3-benzoxazol-2-yl)ethanimidothioate is sourced from PubChem (CID 162183308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).