methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate

C11H12N2O2S — CID 116828044

IUPACmethyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate
SMILESC/N=C(\SC)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C11H12N2O2S/c1-12-10(16-3)7-4-5-8-9(6-7)15-11(14)13(8)2/h4-6H,1-3H3/b12-10-
InChIKeyNVTQZRZJCDEIHU-BENRWUELSA-N
MW236.30 g/mol
LogP1.87
Rot. Bonds1

About methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate

methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate (PubChem CID 116828044) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate.

Molecular Properties

Compound Namemethyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate
PubChem CID116828044
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Namemethyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate
SMILESC/N=C(\SC)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C11H12N2O2S/c1-12-10(16-3)7-4-5-8-9(6-7)15-11(14)13(8)2/h4-6H,1-3H3/b12-10-
InChIKeyNVTQZRZJCDEIHU-BENRWUELSA-N
XLogP1.87
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-(3,4-dimethylbenzoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275171
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326
6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275173
3-methyl-6-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 13038876
N-(2-acetamidoethyl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766529
N-(4-acetylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766586
N-(4-fluorophenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766557
ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
CID 55054066
2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116920547
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743

Frequently Asked Questions

What is the IUPAC name of methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate?
The IUPAC name of methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate (CID 116828044) is methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate.
What is the SMILES notation for methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate?
The canonical SMILES for methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate is C/N=C(\SC)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate?
The InChIKey is NVTQZRZJCDEIHU-BENRWUELSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-12-10(16-3)7-4-5-8-9(6-7)15-11(14)13(8)2/h4-6H,1-3H3/b12-10-.
What are the key properties of methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate?
methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate has a molecular weight of 236.30 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,3-dimethyl-2-oxo-1,3-benzoxazole-6-carboximidothioate is sourced from PubChem (CID 116828044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).