6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one

C22H14FNO3S — CID 29135884

IUPAC6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one
SMILESCc1oc2cc3oc(=O)c(-c4csc(-c5ccc(F)cc5)n4)cc3cc2c1C
InChIInChI=1S/C22H14FNO3S/c1-11-12(2)26-20-9-19-14(7-16(11)20)8-17(22(25)27-19)18-10-28-21(24-18)13-3-5-15(23)6-4-13/h3-10H,1-2H3
InChIKeyBTDSEXJMSHECBR-UHFFFAOYSA-N
MW391.42 g/mol
LogP6.09
Rot. Bonds2

About 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one

6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one (PubChem CID 29135884) has the molecular formula C22H14FNO3S and a molecular weight of 391.42 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one
PubChem CID29135884
Molecular FormulaC22H14FNO3S
Molecular Weight391.42 g/mol
Exact Mass391.07
IUPAC Name6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one
SMILESCc1oc2cc3oc(=O)c(-c4csc(-c5ccc(F)cc5)n4)cc3cc2c1C
InChIInChI=1S/C22H14FNO3S/c1-11-12(2)26-20-9-19-14(7-16(11)20)8-17(22(25)27-19)18-10-28-21(24-18)13-3-5-15(23)6-4-13/h3-10H,1-2H3
InChIKeyBTDSEXJMSHECBR-UHFFFAOYSA-N
XLogP6.09
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 56.09
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 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one (CID 29135884) is 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one is Cc1oc2cc3oc(=O)c(-c4csc(-c5ccc(F)cc5)n4)cc3cc2c1C.
What is the InChIKey of 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one?
The InChIKey is BTDSEXJMSHECBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FNO3S/c1-11-12(2)26-20-9-19-14(7-16(11)20)8-17(22(25)27-19)18-10-28-21(24-18)13-3-5-15(23)6-4-13/h3-10H,1-2H3.
What are the key properties of 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one?
6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one has a molecular weight of 391.42 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3-dimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 29135884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).