7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one

C22H20N2O3S — CID 136748921

IUPAC7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3csc(-c4ccccc4O)n3)c(=O)oc2c1
InChIInChI=1S/C22H20N2O3S/c1-3-24(4-2)15-10-9-14-11-17(22(26)27-20(14)12-15)18-13-28-21(23-18)16-7-5-6-8-19(16)25/h5-13,25H,3-4H2,1-2H3
InChIKeyCSAVZCFESKVFRV-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.14
Rot. Bonds5

About 7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one

7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 136748921) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one
PubChem CID136748921
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3csc(-c4ccccc4O)n3)c(=O)oc2c1
InChIInChI=1S/C22H20N2O3S/c1-3-24(4-2)15-10-9-14-11-17(22(26)27-20(14)12-15)18-13-28-21(23-18)16-7-5-6-8-19(16)25/h5-13,25H,3-4H2,1-2H3
InChIKeyCSAVZCFESKVFRV-UHFFFAOYSA-N
XLogP5.14
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
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 7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one (CID 136748921) is 7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one is CCN(CC)c1ccc2cc(-c3csc(-c4ccccc4O)n3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is CSAVZCFESKVFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-3-24(4-2)15-10-9-14-11-17(22(26)27-20(14)12-15)18-13-28-21(23-18)16-7-5-6-8-19(16)25/h5-13,25H,3-4H2,1-2H3.
What are the key properties of 7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one?
7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 392.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 136748921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).