2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole

C15H17N5O2S2 — CID 72917322

IUPAC2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole
SMILESCc1nc2ccc(-n3ncnc3[C@@H]3CCCN3S(C)(=O)=O)cc2s1
InChIInChI=1S/C15H17N5O2S2/c1-10-18-12-6-5-11(8-14(12)23-10)20-15(16-9-17-20)13-4-3-7-19(13)24(2,21)22/h5-6,8-9,13H,3-4,7H2,1-2H3/t13-/m0/s1
InChIKeyQMAHWHZLZQEKGR-ZDUSSCGKSA-N
MW363.47 g/mol
LogP2.28
Rot. Bonds3

About 2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole

2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole (PubChem CID 72917322) has the molecular formula C15H17N5O2S2 and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole
PubChem CID72917322
Molecular FormulaC15H17N5O2S2
Molecular Weight363.47 g/mol
Exact Mass363.08
IUPAC Name2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole
SMILESCc1nc2ccc(-n3ncnc3[C@@H]3CCCN3S(C)(=O)=O)cc2s1
InChIInChI=1S/C15H17N5O2S2/c1-10-18-12-6-5-11(8-14(12)23-10)20-15(16-9-17-20)13-4-3-7-19(13)24(2,21)22/h5-6,8-9,13H,3-4,7H2,1-2H3/t13-/m0/s1
InChIKeyQMAHWHZLZQEKGR-ZDUSSCGKSA-N
XLogP2.28
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole (CID 72917322) is 2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole is Cc1nc2ccc(-n3ncnc3[C@@H]3CCCN3S(C)(=O)=O)cc2s1.
What is the InChIKey of 2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole?
The InChIKey is QMAHWHZLZQEKGR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N5O2S2/c1-10-18-12-6-5-11(8-14(12)23-10)20-15(16-9-17-20)13-4-3-7-19(13)24(2,21)22/h5-6,8-9,13H,3-4,7H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole?
2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole has a molecular weight of 363.47 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 72917322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).