2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one

C11H11FN2OS — CID 2730725

IUPAC2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one
SMILESO=C1CCCN=C(Nc2cccc(F)c2)S1
InChIInChI=1S/C11H11FN2OS/c12-8-3-1-4-9(7-8)14-11-13-6-2-5-10(15)16-11/h1,3-4,7H,2,5-6H2,(H,13,14)
InChIKeyZQNLYFAJKKRWSJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.65
Rot. Bonds1

About 2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one

2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one (PubChem CID 2730725) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one.

Molecular Properties

Compound Name2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one
PubChem CID2730725
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one
SMILESO=C1CCCN=C(Nc2cccc(F)c2)S1
InChIInChI=1S/C11H11FN2OS/c12-8-3-1-4-9(7-8)14-11-13-6-2-5-10(15)16-11/h1,3-4,7H,2,5-6H2,(H,13,14)
InChIKeyZQNLYFAJKKRWSJ-UHFFFAOYSA-N
XLogP2.65
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one?
The IUPAC name of 2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one (CID 2730725) is 2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one.
What is the SMILES notation for 2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one?
The canonical SMILES for 2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one is O=C1CCCN=C(Nc2cccc(F)c2)S1.
What is the InChIKey of 2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one?
The InChIKey is ZQNLYFAJKKRWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c12-8-3-1-4-9(7-8)14-11-13-6-2-5-10(15)16-11/h1,3-4,7H,2,5-6H2,(H,13,14).
What are the key properties of 2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one?
2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one has a molecular weight of 238.29 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one is sourced from PubChem (CID 2730725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).