[3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate

C20H15NO4S — CID 980797

IUPAC[3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1OC(C)=O
InChIInChI=1S/C20H15NO4S/c1-3-12-8-13-17(9-16(12)25-11(2)22)24-10-14(19(13)23)20-21-15-6-4-5-7-18(15)26-20/h4-10H,3H2,1-2H3
InChIKeyTVGLQJDNISRITO-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.56
Rot. Bonds3

About [3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate

[3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate (PubChem CID 980797) has the molecular formula C20H15NO4S and a molecular weight of 365.41 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate
PubChem CID980797
Molecular FormulaC20H15NO4S
Molecular Weight365.41 g/mol
Exact Mass365.07
IUPAC Name[3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1OC(C)=O
InChIInChI=1S/C20H15NO4S/c1-3-12-8-13-17(9-16(12)25-11(2)22)24-10-14(19(13)23)20-21-15-6-4-5-7-18(15)26-20/h4-10H,3H2,1-2H3
InChIKeyTVGLQJDNISRITO-UHFFFAOYSA-N
XLogP4.56
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate (CID 980797) is [3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate is CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1OC(C)=O.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate?
The InChIKey is TVGLQJDNISRITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4S/c1-3-12-8-13-17(9-16(12)25-11(2)22)24-10-14(19(13)23)20-21-15-6-4-5-7-18(15)26-20/h4-10H,3H2,1-2H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate?
[3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate has a molecular weight of 365.41 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 980797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).