[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate

C21H11NO5S — CID 1285268

IUPAC[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate
SMILESO=C(Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)c1ccco1
InChIInChI=1S/C21H11NO5S/c23-20-14(19-22-15-4-1-2-6-18(15)28-19)10-12-7-8-13(11-17(12)27-20)26-21(24)16-5-3-9-25-16/h1-11H
InChIKeyQARVHQHYIZLCED-UHFFFAOYSA-N
MW389.39 g/mol
LogP4.88
Rot. Bonds3

About [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate

[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate (PubChem CID 1285268) has the molecular formula C21H11NO5S and a molecular weight of 389.39 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate
PubChem CID1285268
Molecular FormulaC21H11NO5S
Molecular Weight389.39 g/mol
Exact Mass389.04
IUPAC Name[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate
SMILESO=C(Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)c1ccco1
InChIInChI=1S/C21H11NO5S/c23-20-14(19-22-15-4-1-2-6-18(15)28-19)10-12-7-8-13(11-17(12)27-20)26-21(24)16-5-3-9-25-16/h1-11H
InChIKeyQARVHQHYIZLCED-UHFFFAOYSA-N
XLogP4.88
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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)-2-oxochromen-7-yl] furan-2-carboxylate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate (CID 1285268) is [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate is O=C(Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)c1ccco1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate?
The InChIKey is QARVHQHYIZLCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11NO5S/c23-20-14(19-22-15-4-1-2-6-18(15)28-19)10-12-7-8-13(11-17(12)27-20)26-21(24)16-5-3-9-25-16/h1-11H.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate?
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate has a molecular weight of 389.39 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 1285268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).