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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Related Compounds

3-{5-ethyl-2-[(4-ethylphenyl)amino]-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 4523558
3-[2-(4-Hydroxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 695916
3-[2-(4-Hydroxy-phenylamino)-thiazol-4-yl]-6-methoxy-chromen-2-one
CID 1159993
4-[[4-(2-Oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 1581900
3-[2-(4-Aminoanilino)-4-thiazolyl]-1-benzopyran-2-one
CID 1075906
N-{4-[4-(2-Oxo-2H-chromen-3-yl)-thiazol-2-ylamino]-phenyl}-acetamide
CID 1075907
8-methoxy-3-{2-[(4-methoxyphenyl)amino]-1,3-thiazol-4-yl}-2H-chromen-2-one
CID 5153332
2-[(E)-N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzo[f]chromen-3-one
CID 9594696
1-(2-Flurophenyl)-3-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e7)
CID 91937681
1-(3-Fluorophenyl)-3-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e8)
CID 91937682
1-(4-Fluorophenyl)-3-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e9)
CID 91937683
1-(2-Fluorophenyl)-3-(4-(8-methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e20)
CID 91937693

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).