4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C12H13N3O2S2 — CID 136532819

IUPAC4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCc1nsc(N2CCS(=O)(=O)c3ccccc3C2)n1
InChIInChI=1S/C12H13N3O2S2/c1-9-13-12(18-14-9)15-6-7-19(16,17)11-5-3-2-4-10(11)8-15/h2-5H,6-8H2,1H3
InChIKeyMWQWGFXLOPYNDZ-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.64
Rot. Bonds1

About 4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 136532819) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID136532819
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCc1nsc(N2CCS(=O)(=O)c3ccccc3C2)n1
InChIInChI=1S/C12H13N3O2S2/c1-9-13-12(18-14-9)15-6-7-19(16,17)11-5-3-2-4-10(11)8-15/h2-5H,6-8H2,1H3
InChIKeyMWQWGFXLOPYNDZ-UHFFFAOYSA-N
XLogP1.64
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 136532819) is 4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is Cc1nsc(N2CCS(=O)(=O)c3ccccc3C2)n1.
What is the InChIKey of 4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is MWQWGFXLOPYNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-9-13-12(18-14-9)15-6-7-19(16,17)11-5-3-2-4-10(11)8-15/h2-5H,6-8H2,1H3.
What are the key properties of 4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 295.39 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 136532819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).