(2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

C18H16N2O4S2 — CID 8765617

IUPAC(2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIInChI=1S/C18H16N2O4S2/c1-11-4-3-5-12(2)16(11)24-17(21)13-6-7-14-15(10-13)25-18-19-26(22,23)9-8-20(14)18/h3-7,10H,8-9H2,1-2H3
InChIKeyZFJUFXMKGURFPB-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.13
Rot. Bonds2

About (2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

(2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (PubChem CID 8765617) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
PubChem CID8765617
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name(2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIInChI=1S/C18H16N2O4S2/c1-11-4-3-5-12(2)16(11)24-17(21)13-6-7-14-15(10-13)25-18-19-26(22,23)9-8-20(14)18/h3-7,10H,8-9H2,1-2H3
InChIKeyZFJUFXMKGURFPB-UHFFFAOYSA-N
XLogP3.13
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (CID 8765617) is (2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is Cc1cccc(C)c1OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12.
What is the InChIKey of (2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The InChIKey is ZFJUFXMKGURFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-11-4-3-5-12(2)16(11)24-17(21)13-6-7-14-15(10-13)25-18-19-26(22,23)9-8-20(14)18/h3-7,10H,8-9H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
(2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is sourced from PubChem (CID 8765617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).