2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole

C11H11FN2S — CID 138659538

IUPAC2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole
SMILESFC1=CC=C(c2nc3c(s2)CNC3)CC1
InChIInChI=1S/C11H11FN2S/c12-8-3-1-7(2-4-8)11-14-9-5-13-6-10(9)15-11/h1,3,13H,2,4-6H2
InChIKeyMSYJAESQJWETIQ-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.78
Rot. Bonds1

About 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole

2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole (PubChem CID 138659538) has the molecular formula C11H11FN2S and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole.

Molecular Properties

Compound Name2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole
PubChem CID138659538
Molecular FormulaC11H11FN2S
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole
SMILESFC1=CC=C(c2nc3c(s2)CNC3)CC1
InChIInChI=1S/C11H11FN2S/c12-8-3-1-7(2-4-8)11-14-9-5-13-6-10(9)15-11/h1,3,13H,2,4-6H2
InChIKeyMSYJAESQJWETIQ-UHFFFAOYSA-N
XLogP2.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole?
The IUPAC name of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole (CID 138659538) is 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole.
What is the SMILES notation for 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole?
The canonical SMILES for 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole is FC1=CC=C(c2nc3c(s2)CNC3)CC1.
What is the InChIKey of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole?
The InChIKey is MSYJAESQJWETIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2S/c12-8-3-1-7(2-4-8)11-14-9-5-13-6-10(9)15-11/h1,3,13H,2,4-6H2.
What are the key properties of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole?
2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole has a molecular weight of 222.29 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole is sourced from PubChem (CID 138659538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).