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

C14H19FN2O3S2 — CID 168674776

IUPAC[5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(c1nc2c(s1)CCCC2)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C14H19FN2O3S2/c1-9(14-16-11-4-2-3-5-12(11)21-14)17-7-10(6-13(17)18)8-22(15,19)20/h9-10H,2-8H2,1H3
InChIKeyVXJZLTDQQPGNIC-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.23
Rot. Bonds4

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

[5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674776) has the molecular formula C14H19FN2O3S2 and a molecular weight of 346.45 g/mol. Its IUPAC name is [5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674776
Molecular FormulaC14H19FN2O3S2
Molecular Weight346.45 g/mol
Exact Mass346.08
IUPAC Name[5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(c1nc2c(s1)CCCC2)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C14H19FN2O3S2/c1-9(14-16-11-4-2-3-5-12(11)21-14)17-7-10(6-13(17)18)8-22(15,19)20/h9-10H,2-8H2,1H3
InChIKeyVXJZLTDQQPGNIC-UHFFFAOYSA-N
XLogP2.23
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674776) is [5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride is CC(c1nc2c(s1)CCCC2)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is VXJZLTDQQPGNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S2/c1-9(14-16-11-4-2-3-5-12(11)21-14)17-7-10(6-13(17)18)8-22(15,19)20/h9-10H,2-8H2,1H3.
What are the key properties of [5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 346.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).