4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide

C13H15N3O4S2 — CID 54486340

IUPAC4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide
SMILESCC1Oc2ccc(S(C)(=O)=O)cc2N2C(=S)N(C(N)=O)CC12
InChIInChI=1S/C13H15N3O4S2/c1-7-10-6-15(12(14)17)13(21)16(10)9-5-8(22(2,18)19)3-4-11(9)20-7/h3-5,7,10H,6H2,1-2H3,(H2,14,17)
InChIKeyXSOSKRYSAZVBFM-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.73
Rot. Bonds1

About 4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide

4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide (PubChem CID 54486340) has the molecular formula C13H15N3O4S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide
PubChem CID54486340
Molecular FormulaC13H15N3O4S2
Molecular Weight341.41 g/mol
Exact Mass341.05
IUPAC Name4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide
SMILESCC1Oc2ccc(S(C)(=O)=O)cc2N2C(=S)N(C(N)=O)CC12
InChIInChI=1S/C13H15N3O4S2/c1-7-10-6-15(12(14)17)13(21)16(10)9-5-8(22(2,18)19)3-4-11(9)20-7/h3-5,7,10H,6H2,1-2H3,(H2,14,17)
InChIKeyXSOSKRYSAZVBFM-UHFFFAOYSA-N
XLogP0.73
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide?
The IUPAC name of 4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide (CID 54486340) is 4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide.
What is the SMILES notation for 4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide?
The canonical SMILES for 4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide is CC1Oc2ccc(S(C)(=O)=O)cc2N2C(=S)N(C(N)=O)CC12.
What is the InChIKey of 4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide?
The InChIKey is XSOSKRYSAZVBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S2/c1-7-10-6-15(12(14)17)13(21)16(10)9-5-8(22(2,18)19)3-4-11(9)20-7/h3-5,7,10H,6H2,1-2H3,(H2,14,17).
What are the key properties of 4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide?
4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-methylsulfonyl-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-2-carboxamide is sourced from PubChem (CID 54486340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).