4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one

C24H17NO4S — CID 11847501

IUPAC4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(COc3cccc(-c4nc5ccccc5s4)c3)c2c1
InChIInChI=1S/C24H17NO4S/c1-27-17-9-10-21-19(13-17)16(12-23(26)29-21)14-28-18-6-4-5-15(11-18)24-25-20-7-2-3-8-22(20)30-24/h2-13H,14H2,1H3
InChIKeyGFPCFFCFHOBYHD-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.66
Rot. Bonds5

About 4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one

4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one (PubChem CID 11847501) has the molecular formula C24H17NO4S and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one
PubChem CID11847501
Molecular FormulaC24H17NO4S
Molecular Weight415.47 g/mol
Exact Mass415.09
IUPAC Name4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(COc3cccc(-c4nc5ccccc5s4)c3)c2c1
InChIInChI=1S/C24H17NO4S/c1-27-17-9-10-21-19(13-17)16(12-23(26)29-21)14-28-18-6-4-5-15(11-18)24-25-20-7-2-3-8-22(20)30-24/h2-13H,14H2,1H3
InChIKeyGFPCFFCFHOBYHD-UHFFFAOYSA-N
XLogP5.66
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one?
The IUPAC name of 4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one (CID 11847501) is 4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one?
The canonical SMILES for 4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one is COc1ccc2oc(=O)cc(COc3cccc(-c4nc5ccccc5s4)c3)c2c1.
What is the InChIKey of 4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one?
The InChIKey is GFPCFFCFHOBYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO4S/c1-27-17-9-10-21-19(13-17)16(12-23(26)29-21)14-28-18-6-4-5-15(11-18)24-25-20-7-2-3-8-22(20)30-24/h2-13H,14H2,1H3.
What are the key properties of 4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one?
4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one has a molecular weight of 415.47 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one is sourced from PubChem (CID 11847501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).