7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one

C23H16FNO2S2 — CID 87462474

IUPAC7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2)c2ccc(Sc3ncc(C4=CCCC4)s3)cc2o1
InChIInChI=1S/C23H16FNO2S2/c24-16-7-5-14(6-8-16)19-12-22(26)27-20-11-17(9-10-18(19)20)28-23-25-13-21(29-23)15-3-1-2-4-15/h3,5-13H,1-2,4H2
InChIKeyIVJJOTWKMUUFES-UHFFFAOYSA-N
MW421.52 g/mol
LogP6.77
Rot. Bonds4

About 7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one

7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one (PubChem CID 87462474) has the molecular formula C23H16FNO2S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one.

Molecular Properties

Compound Name7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one
PubChem CID87462474
Molecular FormulaC23H16FNO2S2
Molecular Weight421.52 g/mol
Exact Mass421.06
IUPAC Name7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2)c2ccc(Sc3ncc(C4=CCCC4)s3)cc2o1
InChIInChI=1S/C23H16FNO2S2/c24-16-7-5-14(6-8-16)19-12-22(26)27-20-11-17(9-10-18(19)20)28-23-25-13-21(29-23)15-3-1-2-4-15/h3,5-13H,1-2,4H2
InChIKeyIVJJOTWKMUUFES-UHFFFAOYSA-N
XLogP6.77
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one?
The IUPAC name of 7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one (CID 87462474) is 7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one.
What is the SMILES notation for 7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one?
The canonical SMILES for 7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one is O=c1cc(-c2ccc(F)cc2)c2ccc(Sc3ncc(C4=CCCC4)s3)cc2o1.
What is the InChIKey of 7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one?
The InChIKey is IVJJOTWKMUUFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO2S2/c24-16-7-5-14(6-8-16)19-12-22(26)27-20-11-17(9-10-18(19)20)28-23-25-13-21(29-23)15-3-1-2-4-15/h3,5-13H,1-2,4H2.
What are the key properties of 7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one?
7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one has a molecular weight of 421.52 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(cyclopenten-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one is sourced from PubChem (CID 87462474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).