1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

C13H13FN2O3S2 — CID 168714383

IUPAC1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1cc(C)c2nc(N3CC(S(=O)(=O)F)CC3=O)sc2c1
InChIInChI=1S/C13H13FN2O3S2/c1-7-3-8(2)12-10(4-7)20-13(15-12)16-6-9(5-11(16)17)21(14,18)19/h3-4,9H,5-6H2,1-2H3
InChIKeyQVVGGMQXVGIWHO-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.32
Rot. Bonds2

About 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714383) has the molecular formula C13H13FN2O3S2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714383
Molecular FormulaC13H13FN2O3S2
Molecular Weight328.39 g/mol
Exact Mass328.04
IUPAC Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1cc(C)c2nc(N3CC(S(=O)(=O)F)CC3=O)sc2c1
InChIInChI=1S/C13H13FN2O3S2/c1-7-3-8(2)12-10(4-7)20-13(15-12)16-6-9(5-11(16)17)21(14,18)19/h3-4,9H,5-6H2,1-2H3
InChIKeyQVVGGMQXVGIWHO-UHFFFAOYSA-N
XLogP2.32
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693722
1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716236
1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716233
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid
CID 168714376
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711664
1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714468
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714553
1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714313
1-(4-amino-6-methylpyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714658
1-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714555
4-ethyl-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 168713811

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714383) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is Cc1cc(C)c2nc(N3CC(S(=O)(=O)F)CC3=O)sc2c1.
What is the InChIKey of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is QVVGGMQXVGIWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S2/c1-7-3-8(2)12-10(4-7)20-13(15-12)16-6-9(5-11(16)17)21(14,18)19/h3-4,9H,5-6H2,1-2H3.
What are the key properties of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 328.39 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).