3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one

C16H9NO3S — CID 135426721

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C16H9NO3S/c18-10-6-5-9-7-11(16(19)20-13(9)8-10)15-17-12-3-1-2-4-14(12)21-15/h1-8,18H
InChIKeyCYONGLVNBSZCQH-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.78
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one

3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one (PubChem CID 135426721) has the molecular formula C16H9NO3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one
PubChem CID135426721
Molecular FormulaC16H9NO3S
Molecular Weight295.32 g/mol
Exact Mass295.03
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C16H9NO3S/c18-10-6-5-9-7-11(16(19)20-13(9)8-10)15-17-12-3-1-2-4-14(12)21-15/h1-8,18H
InChIKeyCYONGLVNBSZCQH-UHFFFAOYSA-N
XLogP3.78
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one (CID 135426721) is 3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one is O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one?
The InChIKey is CYONGLVNBSZCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO3S/c18-10-6-5-9-7-11(16(19)20-13(9)8-10)15-17-12-3-1-2-4-14(12)21-15/h1-8,18H.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one has a molecular weight of 295.32 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one is sourced from PubChem (CID 135426721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).