2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one

C20H11NO3S — CID 136738571

IUPAC2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
SMILESO=c1oc2cc(O)c3ccccc3c2cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H11NO3S/c22-16-10-17-13(11-5-1-2-6-12(11)16)9-14(20(23)24-17)19-21-15-7-3-4-8-18(15)25-19/h1-10,22H
InChIKeyJKBSYVPLRQWXDF-UHFFFAOYSA-N
MW345.38 g/mol
LogP4.93
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one

2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one (PubChem CID 136738571) has the molecular formula C20H11NO3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
PubChem CID136738571
Molecular FormulaC20H11NO3S
Molecular Weight345.38 g/mol
Exact Mass345.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
SMILESO=c1oc2cc(O)c3ccccc3c2cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H11NO3S/c22-16-10-17-13(11-5-1-2-6-12(11)16)9-14(20(23)24-17)19-21-15-7-3-4-8-18(15)25-19/h1-10,22H
InChIKeyJKBSYVPLRQWXDF-UHFFFAOYSA-N
XLogP4.93
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
CID 3608615
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 136706155
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one
CID 59685525
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
CID 934492
tetrakis(2-(1,3-benzothiazol-2-yl)phenol);tetrakis(2-(1,3-benzoxazol-2-yl)phenol);zinc
CID 160581752
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
CID 88742087

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one (CID 136738571) is 2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one is O=c1oc2cc(O)c3ccccc3c2cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one?
The InChIKey is JKBSYVPLRQWXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO3S/c22-16-10-17-13(11-5-1-2-6-12(11)16)9-14(20(23)24-17)19-21-15-7-3-4-8-18(15)25-19/h1-10,22H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one?
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one has a molecular weight of 345.38 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one is sourced from PubChem (CID 136738571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).