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

C18H11NO4S — CID 679717

IUPAC[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1
InChIInChI=1S/C18H11NO4S/c1-10(20)23-11-6-7-12-15(8-11)22-9-13(17(12)21)18-19-14-4-2-3-5-16(14)24-18/h2-9H,1H3
InChIKeyCIRAHSPFEYHGJN-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.99
Rot. Bonds2

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

[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] acetate (PubChem CID 679717) has the molecular formula C18H11NO4S and a molecular weight of 337.36 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] acetate
PubChem CID679717
Molecular FormulaC18H11NO4S
Molecular Weight337.36 g/mol
Exact Mass337.04
IUPAC Name[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1
InChIInChI=1S/C18H11NO4S/c1-10(20)23-11-6-7-12-15(8-11)22-9-13(17(12)21)18-19-14-4-2-3-5-16(14)24-18/h2-9H,1H3
InChIKeyCIRAHSPFEYHGJN-UHFFFAOYSA-N
XLogP3.99
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.99
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)-4-oxochromen-7-yl] acetate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] acetate (CID 679717) is [3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] acetate?
The InChIKey is CIRAHSPFEYHGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO4S/c1-10(20)23-11-6-7-12-15(8-11)22-9-13(17(12)21)18-19-14-4-2-3-5-16(14)24-18/h2-9H,1H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] acetate?
[3-(1,3-benzothiazol-2-yl)-4-oxochromen-7-yl] acetate has a molecular weight of 337.36 g/mol, XLogP of 3.99, 2 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)-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 679717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).