(3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide

C15H16N4O2S2 — CID 97444927

IUPAC(3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide
SMILESCc1nc2ccc(-n3ncnc3[C@H]3CCCS(=O)(=O)C3)cc2s1
InChIInChI=1S/C15H16N4O2S2/c1-10-18-13-5-4-12(7-14(13)22-10)19-15(16-9-17-19)11-3-2-6-23(20,21)8-11/h4-5,7,9,11H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyCIONEHIOIAKCFV-NSHDSACASA-N
MW348.45 g/mol
LogP2.48
Rot. Bonds2

About (3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide

(3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide (PubChem CID 97444927) has the molecular formula C15H16N4O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide
PubChem CID97444927
Molecular FormulaC15H16N4O2S2
Molecular Weight348.45 g/mol
Exact Mass348.07
IUPAC Name(3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide
SMILESCc1nc2ccc(-n3ncnc3[C@H]3CCCS(=O)(=O)C3)cc2s1
InChIInChI=1S/C15H16N4O2S2/c1-10-18-13-5-4-12(7-14(13)22-10)19-15(16-9-17-19)11-3-2-6-23(20,21)8-11/h4-5,7,9,11H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyCIONEHIOIAKCFV-NSHDSACASA-N
XLogP2.48
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide?
The IUPAC name of (3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide (CID 97444927) is (3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide?
The canonical SMILES for (3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide is Cc1nc2ccc(-n3ncnc3[C@H]3CCCS(=O)(=O)C3)cc2s1.
What is the InChIKey of (3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide?
The InChIKey is CIONEHIOIAKCFV-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-10-18-13-5-4-12(7-14(13)22-10)19-15(16-9-17-19)11-3-2-6-23(20,21)8-11/h4-5,7,9,11H,2-3,6,8H2,1H3/t11-/m0/s1.
What are the key properties of (3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide?
(3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide has a molecular weight of 348.45 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide is sourced from PubChem (CID 97444927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).