4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one

C18H10FNO2S2 — CID 87918353

IUPAC4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one
SMILESO=c1oc2ccccc2c(-c2ccc(F)cc2)c1Sc1nccs1
InChIInChI=1S/C18H10FNO2S2/c19-12-7-5-11(6-8-12)15-13-3-1-2-4-14(13)22-17(21)16(15)24-18-20-9-10-23-18/h1-10H
InChIKeyHMCWEAFQNWVXPC-UHFFFAOYSA-N
MW355.42 g/mol
LogP5.21
Rot. Bonds3

About 4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one

4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one (PubChem CID 87918353) has the molecular formula C18H10FNO2S2 and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one
PubChem CID87918353
Molecular FormulaC18H10FNO2S2
Molecular Weight355.42 g/mol
Exact Mass355.01
IUPAC Name4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one
SMILESO=c1oc2ccccc2c(-c2ccc(F)cc2)c1Sc1nccs1
InChIInChI=1S/C18H10FNO2S2/c19-12-7-5-11(6-8-12)15-13-3-1-2-4-14(13)22-17(21)16(15)24-18-20-9-10-23-18/h1-10H
InChIKeyHMCWEAFQNWVXPC-UHFFFAOYSA-N
XLogP5.21
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.42
LogP ≤ 55.21
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one?
The IUPAC name of 4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one (CID 87918353) is 4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one is O=c1oc2ccccc2c(-c2ccc(F)cc2)c1Sc1nccs1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one?
The InChIKey is HMCWEAFQNWVXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FNO2S2/c19-12-7-5-11(6-8-12)15-13-3-1-2-4-14(13)22-17(21)16(15)24-18-20-9-10-23-18/h1-10H.
What are the key properties of 4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one?
4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one has a molecular weight of 355.42 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(1,3-thiazol-2-ylsulfanyl)chromen-2-one is sourced from PubChem (CID 87918353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).