3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one

C17H11NO2S — CID 3611079

IUPAC3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(-c3nc4ccccc4s3)cc2c1
InChIInChI=1S/C17H11NO2S/c1-10-6-7-14-11(8-10)9-12(17(19)20-14)16-18-13-4-2-3-5-15(13)21-16/h2-9H,1H3
InChIKeyVFNKZVAKUYUDIA-UHFFFAOYSA-N
MW293.35 g/mol
LogP4.38
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one

3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one (PubChem CID 3611079) has the molecular formula C17H11NO2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one
PubChem CID3611079
Molecular FormulaC17H11NO2S
Molecular Weight293.35 g/mol
Exact Mass293.05
IUPAC Name3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(-c3nc4ccccc4s3)cc2c1
InChIInChI=1S/C17H11NO2S/c1-10-6-7-14-11(8-10)9-12(17(19)20-14)16-18-13-4-2-3-5-15(13)21-16/h2-9H,1H3
InChIKeyVFNKZVAKUYUDIA-UHFFFAOYSA-N
XLogP4.38
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 54.38
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-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one (CID 3611079) is 3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one is Cc1ccc2oc(=O)c(-c3nc4ccccc4s3)cc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one?
The InChIKey is VFNKZVAKUYUDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2S/c1-10-6-7-14-11(8-10)9-12(17(19)20-14)16-18-13-4-2-3-5-15(13)21-16/h2-9H,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one?
3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one has a molecular weight of 293.35 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one is sourced from PubChem (CID 3611079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).