3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one

C16H13NO2S — CID 846394

IUPAC3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nc2c(s1)CCCC2
InChIInChI=1S/C16H13NO2S/c18-16-11(9-10-5-1-3-7-13(10)19-16)15-17-12-6-2-4-8-14(12)20-15/h1,3,5,7,9H,2,4,6,8H2
InChIKeySFJKZOXUHRJAIO-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.80
Rot. Bonds1

About 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one

3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one (PubChem CID 846394) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one
PubChem CID846394
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nc2c(s1)CCCC2
InChIInChI=1S/C16H13NO2S/c18-16-11(9-10-5-1-3-7-13(10)19-16)15-17-12-6-2-4-8-14(12)20-15/h1,3,5,7,9H,2,4,6,8H2
InChIKeySFJKZOXUHRJAIO-UHFFFAOYSA-N
XLogP3.80
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one (CID 846394) is 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one is O=c1oc2ccccc2cc1-c1nc2c(s1)CCCC2.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one?
The InChIKey is SFJKZOXUHRJAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-16-11(9-10-5-1-3-7-13(10)19-16)15-17-12-6-2-4-8-14(12)20-15/h1,3,5,7,9H,2,4,6,8H2.
What are the key properties of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one?
3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one has a molecular weight of 283.35 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)chromen-2-one is sourced from PubChem (CID 846394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).