3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one

C19H12FNO3S — CID 29139975

IUPAC3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3csc(-c4ccc(F)cc4)n3)c(=O)oc12
InChIInChI=1S/C19H12FNO3S/c1-23-16-4-2-3-12-9-14(19(22)24-17(12)16)15-10-25-18(21-15)11-5-7-13(20)8-6-11/h2-10H,1H3
InChIKeyUXCBDXOUGYHTKU-UHFFFAOYSA-N
MW353.37 g/mol
LogP4.73
Rot. Bonds3

About 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one

3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one (PubChem CID 29139975) has the molecular formula C19H12FNO3S and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
PubChem CID29139975
Molecular FormulaC19H12FNO3S
Molecular Weight353.37 g/mol
Exact Mass353.05
IUPAC Name3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3csc(-c4ccc(F)cc4)n3)c(=O)oc12
InChIInChI=1S/C19H12FNO3S/c1-23-16-4-2-3-12-9-14(19(22)24-17(12)16)15-10-25-18(21-15)11-5-7-13(20)8-6-11/h2-10H,1H3
InChIKeyUXCBDXOUGYHTKU-UHFFFAOYSA-N
XLogP4.73
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The IUPAC name of 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one (CID 29139975) is 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one is COc1cccc2cc(-c3csc(-c4ccc(F)cc4)n3)c(=O)oc12.
What is the InChIKey of 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The InChIKey is UXCBDXOUGYHTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FNO3S/c1-23-16-4-2-3-12-9-14(19(22)24-17(12)16)15-10-25-18(21-15)11-5-7-13(20)8-6-11/h2-10H,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one has a molecular weight of 353.37 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-8-methoxychromen-2-one is sourced from PubChem (CID 29139975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).