N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide

C13H17N3O4S — CID 19354963

IUPACN-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide
SMILESCCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)OC2
InChIInChI=1S/C13H17N3O4S/c1-3-8-4-9-6-20-7(2)21(18,19)11(9)5-10(8)12(17)16-13(14)15/h4-5,7H,3,6H2,1-2H3,(H4,14,15,16,17)
InChIKeyCYHCXUIUKSWCJX-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.31
Rot. Bonds2

About N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide

N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide (PubChem CID 19354963) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide
PubChem CID19354963
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide
SMILESCCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)OC2
InChIInChI=1S/C13H17N3O4S/c1-3-8-4-9-6-20-7(2)21(18,19)11(9)5-10(8)12(17)16-13(14)15/h4-5,7H,3,6H2,1-2H3,(H4,14,15,16,17)
InChIKeyCYHCXUIUKSWCJX-UHFFFAOYSA-N
XLogP0.31
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.31
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide (CID 19354963) is N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide is CCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)OC2.
What is the InChIKey of N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide?
The InChIKey is CYHCXUIUKSWCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-8-4-9-6-20-7(2)21(18,19)11(9)5-10(8)12(17)16-13(14)15/h4-5,7H,3,6H2,1-2H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide?
N-(diaminomethylidene)-6-ethyl-2-methyl-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 0.31, 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-1,1-dioxo-4H-3,1λ6-benzoxathiine-7-carboxamide is sourced from PubChem (CID 19354963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).