2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole

C12H14N2O2S3 — CID 713114

IUPAC2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole
SMILESCSc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
InChIInChI=1S/C12H14N2O2S3/c1-17-12-13-10-5-4-9(8-11(10)18-12)19(15,16)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyIXRLUAIHNLPINU-UHFFFAOYSA-N
MW314.46 g/mol
LogP2.80
Rot. Bonds3

About 2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole

2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole (PubChem CID 713114) has the molecular formula C12H14N2O2S3 and a molecular weight of 314.46 g/mol. Its IUPAC name is 2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole
PubChem CID713114
Molecular FormulaC12H14N2O2S3
Molecular Weight314.46 g/mol
Exact Mass314.02
IUPAC Name2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole
SMILESCSc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
InChIInChI=1S/C12H14N2O2S3/c1-17-12-13-10-5-4-9(8-11(10)18-12)19(15,16)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyIXRLUAIHNLPINU-UHFFFAOYSA-N
XLogP2.80
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole?
The IUPAC name of 2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole (CID 713114) is 2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole is CSc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1.
What is the InChIKey of 2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole?
The InChIKey is IXRLUAIHNLPINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S3/c1-17-12-13-10-5-4-9(8-11(10)18-12)19(15,16)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole?
2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole has a molecular weight of 314.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 713114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).