[5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride

C13H17FN2O3S2 — CID 168676696

IUPAC[5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1Cc1nc2c(s1)CCCC2
InChIInChI=1S/C13H17FN2O3S2/c14-21(18,19)8-9-5-13(17)16(6-9)7-12-15-10-3-1-2-4-11(10)20-12/h9H,1-8H2
InChIKeyKJLMIIOGBGBIQW-UHFFFAOYSA-N
MW332.42 g/mol
LogP1.67
Rot. Bonds4

About [5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676696) has the molecular formula C13H17FN2O3S2 and a molecular weight of 332.42 g/mol. Its IUPAC name is [5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676696
Molecular FormulaC13H17FN2O3S2
Molecular Weight332.42 g/mol
Exact Mass332.07
IUPAC Name[5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1Cc1nc2c(s1)CCCC2
InChIInChI=1S/C13H17FN2O3S2/c14-21(18,19)8-9-5-13(17)16(6-9)7-12-15-10-3-1-2-4-11(10)20-12/h9H,1-8H2
InChIKeyKJLMIIOGBGBIQW-UHFFFAOYSA-N
XLogP1.67
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676696) is [5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1Cc1nc2c(s1)CCCC2.
What is the InChIKey of [5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is KJLMIIOGBGBIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S2/c14-21(18,19)8-9-5-13(17)16(6-9)7-12-15-10-3-1-2-4-11(10)20-12/h9H,1-8H2.
What are the key properties of [5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 332.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).