2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one

C12H11FN2OS — CID 122225932

IUPAC2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one
SMILESO=C1CCC2N=C(Nc3ccc(F)cc3)SC12
InChIInChI=1S/C12H11FN2OS/c13-7-1-3-8(4-2-7)14-12-15-9-5-6-10(16)11(9)17-12/h1-4,9,11H,5-6H2,(H,14,15)
InChIKeyJDKLGORWDPPVBA-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.44
Rot. Bonds1

About 2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one

2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one (PubChem CID 122225932) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one.

Molecular Properties

Compound Name2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one
PubChem CID122225932
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one
SMILESO=C1CCC2N=C(Nc3ccc(F)cc3)SC12
InChIInChI=1S/C12H11FN2OS/c13-7-1-3-8(4-2-7)14-12-15-9-5-6-10(16)11(9)17-12/h1-4,9,11H,5-6H2,(H,14,15)
InChIKeyJDKLGORWDPPVBA-UHFFFAOYSA-N
XLogP2.44
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one?
The IUPAC name of 2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one (CID 122225932) is 2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one.
What is the SMILES notation for 2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one?
The canonical SMILES for 2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one is O=C1CCC2N=C(Nc3ccc(F)cc3)SC12.
What is the InChIKey of 2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one?
The InChIKey is JDKLGORWDPPVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c13-7-1-3-8(4-2-7)14-12-15-9-5-6-10(16)11(9)17-12/h1-4,9,11H,5-6H2,(H,14,15).
What are the key properties of 2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one?
2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one has a molecular weight of 250.30 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-3a,4,5,6a-tetrahydrocyclopenta[d][1,3]thiazol-6-one is sourced from PubChem (CID 122225932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).