N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide

C12H15N3O4S — CID 146033966

IUPACN-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide
SMILESCCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)O2
InChIInChI=1S/C12H15N3O4S/c1-3-7-4-9-10(20(17,18)6(2)19-9)5-8(7)11(16)15-12(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16)
InChIKeyKRRCEQOAIFDLAG-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.17
Rot. Bonds2

About N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide

N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide (PubChem CID 146033966) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide
PubChem CID146033966
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide
SMILESCCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)O2
InChIInChI=1S/C12H15N3O4S/c1-3-7-4-9-10(20(17,18)6(2)19-9)5-8(7)11(16)15-12(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16)
InChIKeyKRRCEQOAIFDLAG-UHFFFAOYSA-N
XLogP0.17
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide?
The IUPAC name of N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide (CID 146033966) is N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide is CCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)O2.
What is the InChIKey of N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide?
The InChIKey is KRRCEQOAIFDLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-3-7-4-9-10(20(17,18)6(2)19-9)5-8(7)11(16)15-12(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16).
What are the key properties of N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide?
N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide has a molecular weight of 297.34 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-6-ethyl-2-methyl-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide is sourced from PubChem (CID 146033966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).