2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one

C22H13FN2O2S — CID 3357378

IUPAC2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1csc(Nc2cccc(F)c2)n1
InChIInChI=1S/C22H13FN2O2S/c23-14-5-3-6-15(10-14)24-22-25-19(12-28-22)18-11-17-16-7-2-1-4-13(16)8-9-20(17)27-21(18)26/h1-12H,(H,24,25)
InChIKeyPVZDTZYKUNQSHP-UHFFFAOYSA-N
MW388.42 g/mol
LogP5.95
Rot. Bonds3

About 2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one

2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one (PubChem CID 3357378) has the molecular formula C22H13FN2O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
PubChem CID3357378
Molecular FormulaC22H13FN2O2S
Molecular Weight388.42 g/mol
Exact Mass388.07
IUPAC Name2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1csc(Nc2cccc(F)c2)n1
InChIInChI=1S/C22H13FN2O2S/c23-14-5-3-6-15(10-14)24-22-25-19(12-28-22)18-11-17-16-7-2-1-4-13(16)8-9-20(17)27-21(18)26/h1-12H,(H,24,25)
InChIKeyPVZDTZYKUNQSHP-UHFFFAOYSA-N
XLogP5.95
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
The IUPAC name of 2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one (CID 3357378) is 2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1csc(Nc2cccc(F)c2)n1.
What is the InChIKey of 2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
The InChIKey is PVZDTZYKUNQSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O2S/c23-14-5-3-6-15(10-14)24-22-25-19(12-28-22)18-11-17-16-7-2-1-4-13(16)8-9-20(17)27-21(18)26/h1-12H,(H,24,25).
What are the key properties of 2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one has a molecular weight of 388.42 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 3357378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).